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2025
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Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

TorchANI: A Free and Open Source PyTorch Based Deep Learning Implementation of the ANI Neural Network Potentials

, Authors: Xiang Gao, Farhad Ramezanghorbani, Olexandr Isayev, Justin Smith, Adrian Roitberg
Version undefined posted 04 May 2020
Posted
May 04, 2020
10.26434/chemrxiv.12218294.v1
 
Category: Catalysis
,
Working Paper
, Title:

Fast Predictions of Liquid-Phase Acid-Catalyzed Reaction Rates Using Molecular Dynamics Simulations and Convolutional Neural Networks

, Authors: Alex Chew, Shengli Jiang, Weiqi Zhang, Victor Zavala, Reid Van Lehn
Version undefined posted 04 May 2020
Posted
May 04, 2020
10.26434/chemrxiv.11299121.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Geometry-Wave Potential Quantified and Unified Properties in General Chemistry

, Authors: Zheng Tian
Version undefined posted 04 May 2020
Posted
May 04, 2020
10.26434/chemrxiv.9759581.v7
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Evaluation of Traditional Ayurvedic Preparation for Prevention and Management of the Novel Coronavirus (SARS-CoV-2) Using Molecular Docking Approach

, Authors: Dharmendra Kumar Maurya, Deepak Sharma
Version undefined posted 04 May 2020
Posted
May 04, 2020
10.26434/chemrxiv.12110214.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Shotgun Drug Repurposing Biotechnology to Tackle Epidemics and Pandemics

, Authors: William Mangione, Zackary Falls, Thomas Melendy, Gaurav Chopra, Ram Samudrala
Version undefined posted 04 May 2020
Posted
May 04, 2020
10.26434/chemrxiv.12045318.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Combined Deep Learning and Molecular Docking Simulations Approach Identifies Potentially Effective FDA Approved Drugs for Repurposing Against SARS-CoV-2

, Authors: Muhammad Umer Anwar, Farjad Adnan, Asma Abro, Muhammad Rayyan Khan, Asad Ur Rehman, Muhammad Osama, Saad Javed, Ahmadullah Baig, Muhammad Raffey Shabbir, Muhammad Zaman Assir
Version undefined posted 04 May 2020
Posted
May 04, 2020
10.26434/chemrxiv.12227363.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Drug Repurposing Studies Targeting SARS-nCoV2: An Ensemble Docking Approach on Drug Target 3C-like Protease (3CLpro)

, Authors: Shruti Koulgi, Vinod Jani, Mallikarjunachari Uppuladinne, Uddhavesh Sonavane, Asheet Kumar Nath, Hemant Darbari, Rajendra Joshi
Version undefined posted 04 May 2020
Posted
May 04, 2020
10.26434/chemrxiv.12228831.v1
 
Category: Materials Science
,
Working Paper
, Title:

Predicting the Effect of Dopants on CO2 Adsorption on Transition Metal Carbides: Case Study on TiC (001)

, Authors: Marti Lopez, Francesc Vines, Michael Nolan, Frances Illas
Version undefined posted 04 May 2020
Posted
May 04, 2020
10.26434/chemrxiv.12228992.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Sensitivity of Pore Collapse Heating to the Melting Temperature and Liquid-phase Shear Viscosity of HMX

, Authors: Matthew Kroonblawd, Ryan Austin
Version undefined posted 04 May 2020
Posted
May 04, 2020
10.26434/chemrxiv.12226946.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Local Structuring of Diketopyrrolopyrrole (DPP)-Based Semiconducting Polymers Using Molecular Dynamics Simulations

, Authors: Maryam Reisjalali, Jose Javier Burgos Marmol, Alessandro Troisi
Version undefined posted 04 May 2020
Posted
May 04, 2020
10.26434/chemrxiv.12226859.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Advantageous Antibody Microarray Fabrication Through DNA-Directed Immobilization: A Step Toward Use of Extracellular Vesicles in Diagnostics

, Authors: Dario Brambilla, Laura Sola, Marcella Chiari
Version undefined posted 04 May 2020
Posted
May 04, 2020
10.26434/chemrxiv.12227255.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Collisional Dynamics Simulations Revealing Fragmentation Properties of Zn(II)-Bound Poly-Peptide

, Authors: Abdul Malik, Laurence A. Angel, Riccardo Spezia, William L. Hase
Version undefined posted 04 May 2020
Posted
May 04, 2020
10.26434/chemrxiv.12227336.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Single-Molecule Junction Origami

, Authors: Chuanli Wu, Demetris Bates, Sara Sangtarash, Nicolò Ferri, Aidan Thomas, Simon Higgins, Craig M. Robertson, Richard Nichols, Hatef Sadeghi, Andrea Vezzoli
Version undefined posted 05 May 2020
Posted
May 05, 2020
10.26434/chemrxiv.12229202.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis and Electrochemical Properties of an Aluminum Hexafluorophosphate Electrolyte

, Authors: Xiaoyu Wen, Jian Zhang, Hewei Luo, Charlene Tsay, Huanhuan Jiang, Ying-Hsuan Lin, Juchen Guo
Version undefined posted 05 May 2020
Posted
May 05, 2020
10.26434/chemrxiv.12233513.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

One-Pot Synthesis and Conformational Analysis of 6-Membered Cyclic Iodonium Salts

, Authors: Lucien Caspers, Julian Spils, Mattis Damrath, Enno Lork, Boris Nachtsheim
Version undefined posted 05 May 2020
Posted
May 05, 2020
10.26434/chemrxiv.12234665.v1
 
Category: Energy
,
Working Paper
, Title:

Towards Reversible and Moisture Tolerant Aprotic Lithium-Air Batteries

, Authors: Israel Temprano, Tao Liu, Enrico Petrucco, James H. J. Ellison, Gunwoo Kim, Erlendur Jónsson, Clare P. Grey
Version undefined posted 05 May 2020
Posted
May 05, 2020
10.26434/chemrxiv.12221717.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Towards Wireless Characterization of Solvated Ions with Uncoated Resonant Sensors

, Authors: sadaf charkhabi, Adam R. Carr, Jiahao Wu, Subhanwit Roy, Andee M. Beierle, Dustin K. Thomas, Leigh Ann M. Long, Michelle Soupir, Nathan M. Neihart, Nigel F. Reuel
Version undefined posted 05 May 2020
Posted
May 05, 2020
10.26434/chemrxiv.9595628.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

In Search for Effective and Safe Drugs Against SARS-CoV-2: Part II] the Role of Selected Salts and Organometallics of Copper, Zinc, Selenium, and Iodine Food Supplements

, Authors: M. Sabry Abdel-Mottaleb, Yousra Abdel-Mottaleb
Version undefined posted 05 May 2020
Posted
May 05, 2020
10.26434/chemrxiv.12234743.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Flawed methods in “COVID-19: Attacks the 1-Beta Chain of Hemoglobin and Captures the Porphyrin to Inhibit Human Heme Metabolism”

, Authors: Randy Read
Version undefined posted 05 May 2020
Posted
May 05, 2020
10.26434/chemrxiv.12120912.v2
 
Category: Catalysis
,
Working Paper
, Title:

Catalysis-in-a-Box: Robotic Screening of Catalytic Materials in the Time of COVID-19

, Authors: Gaurav Kumar, Hannah Bossert, Daniel McDonald, Anargyros Chatzidmitriou, M. Alexander Ardagh, Yutong Pang, ChoongSze Lee, Michael Tsapatsis, Omar Abdelrahman, Paul Dauenhauer
Version undefined posted 05 May 2020
Posted
May 05, 2020
10.26434/chemrxiv.11288885.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Identification of Potential Drug Targets and Prediction of the Potential Impact of High Risk Non Synonymous Single Nucleotide Polymorphism in SARS-CoV-2 3C like Proteinase (3CLpro): A Computational Approach

, Authors: Sahar Elbager, abdelrahman hamza, Afra M. Al Bkrye, Asia M. Alrashied, Entisar N. M. Ali, Hadeel A. Mohamed, Hazem A. Abubaker, Israa A. Mohamed, Manal A. H. Goda, Mohammed Y. Basher, Naglla F.A. Gabir, Safinaz I. Khalil
Version undefined posted 05 May 2020
Posted
May 05, 2020
10.26434/chemrxiv.12235181.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Quantitative Ratiometric pH Imaging Using a 1,2-Dioxetane Chemiluminescence Resonance Energy Transfer Sensor

, Authors: Lucas S. Ryan, Jeni Gerberich, Uroob Haris, ralph mason, Alexander Lippert
Version undefined posted 05 May 2020
Posted
May 05, 2020
10.26434/chemrxiv.12235361.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Super-Heavy Elements (Z = 100-109) Treated as Calcium Clusters: First Ionization Energies

, Authors: Robson de Farias
Version undefined posted 05 May 2020
Posted
May 05, 2020
10.26434/chemrxiv.12235400.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Stimuli-Responsive Cycloaurated ‘OFF-ON’ Switchable Anion Transporters

, Authors: Mohamed Fares, Xin Wu, Deepthi Ramesh, William Lewis, Paul Keller, Ethan Howe, Ricardo Pérez-Tomás, Philip Gale
Version undefined posted 05 May 2020
Posted
May 05, 2020
10.26434/chemrxiv.12235880.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Multiphoton Single-Electron Reduction of Olefins via Tandem Photoredox Catalysis

, Authors: Tyra Horngren, Mitchell S. Taylor, Milena Czyz, Anastasios Polyzos
Version undefined posted 05 May 2020
Posted
May 05, 2020
10.26434/chemrxiv.12235928.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Screening and Druggability Analysis of Some Plant Metabolites Against SARS-CoV-2

, Authors: Kazi Faizul Azim, Sheikh Rashel Ahmed, Anik Banik, Md. Mostafigur Rahman Khan, Anamika Deb
Version undefined posted 05 May 2020
Posted
May 05, 2020
10.26434/chemrxiv.12235949.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Catalytic Three-component C–C Bond Forming Dearomatization of Bromoarenes with Malonates and Diazo Compounds

, Authors: Hiroki Kato, Itsuki Musha, Masaaki Komatsuda, Kei Muto, Junichiro Yamaguchi
Version undefined posted 05 May 2020
Posted
May 05, 2020
10.26434/chemrxiv.12234740.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

In Silico Screening of Naturally Occurring Coumarin Derivatives for the Inhibition of the Main Protease of SARS-CoV-2

, Authors: Sona Lyndem, Sharat Sarmah, Sourav Das, Atanu Singha Roy
Version undefined posted 05 May 2020
Posted
May 05, 2020
10.26434/chemrxiv.12234728.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Combined Gas Electron Diffraction and Mass Spectrometric Experimental Setup at Bielefeld University

, Authors: Yury Vishnevskiy, Sebastian Blomeyer, Christian G. Reuter, Oleg A. Pimenov, Sergey A. Shlykov
Version undefined posted 06 May 2020
Posted
May 06, 2020
10.26434/chemrxiv.12236942.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Comparing Zwitterionic and PEG Exteriors of Polyelectrolyte Complex Micelles

, Authors: Jeffrey Ting, Alexander Marras, Joseph Mitchell, Trinity Campagna, Matthew Tirrell
Version undefined posted 06 May 2020
Posted
May 06, 2020
10.26434/chemrxiv.12237020.v1
 
Category: Catalysis
,
Working Paper
, Title:

Tuning Reactivity in Pd-Catalysed C(sp3)-H Arylations via Directing Group Modifications and Solvent Selection

, Authors: Charlotte Coomber, Michael Porter, Abil Aliev, Peter Smith, Tom Sheppard
Version undefined posted 06 May 2020
Posted
May 06, 2020
10.26434/chemrxiv.12235514.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Transport Phenomena at Test and Control Lines in Lateral Flow Immunoassays Reveal a Path to Expanding Their Dynamic Range

, Authors: Sathishkumar N, Bhushan Toley
Version undefined posted 06 May 2020
Posted
May 06, 2020
10.26434/chemrxiv.12240338.v1
 
Category: Materials Science
,
Working Paper
, Title:

Clickable Azide-Functionalized Bromo-Aryl-Aldehydes – Synthesis and Photophysical Characterization

, Authors: Dominik Göbel, Marius Friedrich, Enno Lork, Boris Nachtsheim
Version undefined posted 06 May 2020
Posted
May 06, 2020
10.26434/chemrxiv.12238967.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Computational Molecular Docking and Virtual Screening Revealed Promising SARS-CoV-2 Drugs

, Authors: Maryam Hosseini, Wanqiu Chen, Charles Wang
Version undefined posted 06 May 2020
Posted
May 06, 2020
10.26434/chemrxiv.12237995.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

An Unexpected Oxidative C-O Bond Formation: 11,17a-Dihydrobenzo[4,5]oxazolo[3,2-A]dinaphtho[2,1- C:1',2'-E]azepine

, Authors: Michael Abraham, Philipp Honegger
Version undefined posted 06 May 2020
Posted
May 06, 2020
10.26434/chemrxiv.12241193.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of Highly Enantioenriched Sulfonimidoyl Fluorides and Sulfonimidamides by Stereospecific SuFEx Reaction

, Authors: Stephanie Greed, Edward L. Briggs, Fahima Idiris, Andrew J. P. White, Ulrich Lücking, James Bull
Version undefined posted 06 May 2020
Posted
May 06, 2020
10.26434/chemrxiv.12240746.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Charge-Density Induced Discrimination of Halides with a Rigid Dinuclear Copper(II) Complex

, Authors: Md Mhahabubur Rhaman, Mohammad Hasan, Zulfikhar A. Ali, Douglas Powell, Ritesh Tandon, Bryan Wong, Alamgir Hossain
Version undefined posted 06 May 2020
Posted
May 06, 2020
10.26434/chemrxiv.12235973.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Separation of Extracellular Vesicles by DNA-Directed Immunocapturing Followed by Enzymatic Release

, Authors: Dario Brambilla, Laura Sola, Elisa Chiodi, Natasa Zarovni, Diogo Fortunato, Mattia Criscuoli, Vincenza Dolo, Ilaria Giusti, Valentina Murdica, Riccardo Vago, Marcella Chiari
Version undefined posted 06 May 2020
Posted
May 06, 2020
10.26434/chemrxiv.12234683.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Bayesian View on the Hilbert Transform and the Kramers-Kronig Transform of Electrochemical Impedance Data: Probabilistic Estimates and Quality Scores

, Authors: Jiapeng Liu, Ting Hei Wan, Francesco Ciucci
Version undefined posted 06 May 2020
Posted
May 06, 2020
10.26434/chemrxiv.12152529.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Stereoretention in Styrene Heterodimerisation Promoted by One-Electron Oxidants

, Authors: Xinglong Zhang, Robert Paton
Version undefined posted 06 May 2020
Posted
May 06, 2020
10.26434/chemrxiv.12234416.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

On the Accurate Description of Photoionization Dynamical Parameters

, Authors: Torsha Moitra, Aurora Ponzi, Henrik Koch, Sonia Coriani, Piero Decleva
Version undefined posted 06 May 2020
Posted
May 06, 2020
10.26434/chemrxiv.12249755.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Machine Learning for Materials Scientists: An Introductory Guide Towards Best Practices

, Authors: Anthony Wang, Ryan Murdock, Steven Kauwe, Anton Oliynyk, Aleksander Gurlo, Jakoah Brgoch, Kristin Persson, Taylor Sparks
Version undefined posted 06 May 2020
Posted
May 06, 2020
10.26434/chemrxiv.12249752.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Text and Network-Mining for COVID-19 Intervention Studies

, Authors: Aditya Rao, VG Saipradeep, Thomas Joseph, Sujatha Kotte, Naveen Sivadasan, Rajgopal Srinivasan
Version undefined posted 06 May 2020
Posted
May 06, 2020
10.26434/chemrxiv.12234564.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The intermolecular anthracene-transfer in a regiospecific antipodal C60 difunctionalization

, Authors: Radu Talmazan, Klaus R. Liedl, Bernhard Kräutler, Maren Podewitz
Version undefined posted 06 May 2020
Posted
May 06, 2020
10.26434/chemrxiv.11968743.v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular Doping in Multi-Molecule Polymer-Dopant Complexes Shows Reduced Coulomb Binding

, Authors: Chuanding Dong, Stefan Schumacher
Version undefined posted 06 May 2020
Posted
May 06, 2020
10.26434/chemrxiv.12245537.v1
 
Category: Catalysis
,
Working Paper
, Title:

Active Learning Accelerated Discovery of Stable Iridium-oxide Polymorphs for the Oxygen Evolution Reaction

, Authors: Raul Flores, Christopher Paolucci, Kirsten Winther, Ankit Jain, Jose Antonio Garrido Torres, Muratahan Aykol, Joseph H. Montoya, Jens Kehlet Nørskov, Michal Bajdich, Thomas Bligaard
Version undefined posted 06 May 2020
Posted
May 06, 2020
10.26434/chemrxiv.12245648.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

AP-Net: An Atomic-Pairwise Neural Network for Smooth and Transferable Interaction Potentials

, Authors: Zachary Glick, Derek Metcalf, Alexios Koutsoukas, Steven Spronk, Daniel Cheney, David Sherrill
Version undefined posted 06 May 2020
Posted
May 06, 2020
10.26434/chemrxiv.12246020.v1
 
Category: Catalysis
,
Working Paper
, Title:

H2 as Fuel for Flavin- and H2O2-Dependent Biocatalytic Reactions

, Authors: Ammar Al-Shameri, Sebastian Willot, Caroline Paul, Frank Hollmann, Lars Lauterbach
Version undefined posted 06 May 2020
Posted
May 06, 2020
10.26434/chemrxiv.12249263.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Tele-Substitution Reactions in the Synthesis of a Promising Class of Antimalarials

, Authors: Marat Korsik, Edwin Tse, David Smith, William Lewis, Peter J. Rutledge, Matthew Todd
Version undefined posted 06 May 2020
Posted
May 06, 2020
10.26434/chemrxiv.12212927.v1
 
Category: Materials Science
,
Working Paper
, Title:

Mechanochemical Approaches Towards the in Situ Confinement of 5-FU Anti-Cancer Drug Within MIL-100 (Fe) Metal-Organic Framework

, Authors: Barbara Souza, Jin-Chong Tan
Version undefined posted 06 May 2020
Posted
May 06, 2020
10.26434/chemrxiv.12249092.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Effect of Solvent Quality on the Phase Behavior of Polyelectrolyte Complexes

, Authors: Lu Li, Artem M. Rumyantsev, Samanvaya Srivastava, Siqi Meng, Juan de Pablo, Matthew Tirrell
Version undefined posted 06 May 2020
Posted
May 06, 2020
10.26434/chemrxiv.12248786.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Surface curvature-quantized energy and forcefield in spacetime-warped chemical physics

, Authors: Zheng Tian
Version undefined posted 06 May 2020
Posted
May 06, 2020
10.26434/chemrxiv.11495811.v7
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Molecular Docking and Dynamics Simulation Study of Telomerase Inhibitors as Potential Anti-Cancer Agents

, Authors: Sherin D R, Thanathu Krishnan Manojkumar, R. Prakash Chandran, Sobha V Nair
Version undefined posted 07 May 2020
Posted
May 07, 2020
10.26434/chemrxiv.12241166.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A SARS-CoV-2 Coronavirus Antigen-Detecting Half-Strip Lateral Flow Assay Towards the Development of Point of Care Tests Using Commercially Available Reagents

, Authors: Benjamin D. Grant, Caitlin E. Anderson, John R Williford, Luis F. Alonzo, Veronika A. Glukhova, David S. Boyle, Bernhard H. Weigl, Kevin P Nichols
Version undefined posted 07 May 2020
Posted
May 07, 2020
10.26434/chemrxiv.12250142.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Synthesis of Novel Selenocyanates and Evaluation of Their Effect in Cultured Mouse Neurons Submitted to Oxidative Stress

, Authors: Tiago Elias Allievi Frizon, José H. Cararo, Sumbal Saba, Gustavo C. Dal-Pont, Monique Michels, Hugo de C. Braga, Tairine Pimentel, Felipe Dal-Pizzol, Samira Silva Valvassori, Jamal Rafique
Version undefined posted 07 May 2020
Posted
May 07, 2020
10.26434/chemrxiv.12251171.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Diagonal Born-Oppenheimer Corrections to the Ground Electronic State Potential Energy Surfaces of Ozone: Improvement of Ab Initio Vibrational Band Centers for the 16O3, 17O3 and 18O3 Isotopologues

, Authors: Attila Tajti, Péter Szalay, Roman V. Kochanov, Vladimir G. Tyuterev
Version undefined posted 07 May 2020
Posted
May 07, 2020
10.26434/chemrxiv.12251138.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Accelerated Modeling of Lithium Diffusion in Solid State Electrolytes Using Artificial Neural Networks

, Authors: Karun Kumar Rao, Yan Yao, Lars Grabow
Version undefined posted 07 May 2020
Posted
May 07, 2020
10.26434/chemrxiv.12250403.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Antiretroviral Drug Activity and Potential for Pre-Exposure Prophylaxis Against COVID-19 and HIV Infection

, Authors: Dennis C. Copertino Jr., Bruno Lima, Rodrigo Duarte, Timothy Wilkin, Roy Gulick, Miguel de Mulder Rougvie, Douglas Nixon
Version undefined posted 07 May 2020
Posted
May 07, 2020
10.26434/chemrxiv.12250199.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Receptor Determinant Analogues for All 9-O-Ac-Sialoglycan-Recognizing Corona Viruses

, Authors: Pratibha Preeti Maurya
Version undefined posted 07 May 2020
Posted
May 07, 2020
10.26434/chemrxiv.12241634.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Naturally Occurring Anthraquinones as Potential Inhibitors of SARS-CoV-2 Main Protease: A Molecular Docking Study

, Authors: Sourav Das, Atanu Singha Roy
Version undefined posted 07 May 2020
Posted
May 07, 2020
10.26434/chemrxiv.12245270.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Systems Microbiology and Engineering of Aerobic-Anaerobic Ammonium Oxidation

, Authors: David G. Weissbrodt, George F. Wells, Michele Laureni, shelesh Agrawal, Ramesh Goel, Giancarlo Russo, Yujie Men, David Johnson, Magnus Christensson, Susanne Lackner, Adriano Joss, Jeppe Lund Nielsen, Helmut Bürgmann, Eberhard Morgenroth
Version undefined posted 07 May 2020
Posted
May 07, 2020
10.26434/chemrxiv.12243077.v1
 
Category: Materials Science
,
Working Paper
, Title:

Observation of an Internal p-n Junction in Pyrite FeS2 Single Crystals: Origin of the Low Open Circuit Voltage in Pyrite Solar Cells

, Authors: Bryan Voigt, William Moore, Moumita Maiti, Jeff Walter, Bhaskar Das, Michael Manno, Chris Leighton, Eray Aydil
Version undefined posted 07 May 2020
Posted
May 07, 2020
10.26434/chemrxiv.12241748.v1
 
Category: Catalysis
,
Working Paper
, Title:

Catalyst- and Silane- Controlled Enantioselective Hydrofunctionalization of Alkenes by Cobalt-Catalyzed Hydrogen Atom Transfer and Radical-Polar Crossover

, Authors: Kousuke Ebisawa, Kana Izumi, Yuka Ooka, Hiroaki Kato, Sayori Kanazawa, Sayura Komatsu, Eriko Nishi, Hiroki Shigehisa
Version undefined posted 07 May 2020
Posted
May 07, 2020
10.26434/chemrxiv.9981395.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Mechanically-Tunable Quantum Interference in Ferrocene-Based Single-Molecule Junctions

, Authors: María Camarasa-Gómez, Daniel Hernangómez-Pérez, Michael S. Inkpen, Giacomo Lovat, E-Dean Fung, Xavier Roy, Latha Venkataraman, Ferdinand Evers
Version undefined posted 07 May 2020
Posted
May 07, 2020
10.26434/chemrxiv.12252059.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Comparison of Scaling Methods to Obtain Calibrated Probabilities of Activity for Ligand-Target Predictions

, Authors: Lewis Mervin, Avid M. Afzal, Ola Engkvist, Andreas Bender
Version undefined posted 07 May 2020
Posted
May 07, 2020
10.26434/chemrxiv.11526132.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Automated Framework for Developing Predictive Machine Learning Models for Data-Driven Drug Discovery

, Authors: Bruno J. Neves, José T. Moreira-Filho, Arthur C. Silva, Joyce V. V. B. Borba, Melina Mottin, Vinicius Alves, Rodolpho C. Braga, Eugene Muratov, Carolina Andrade
Version undefined posted 07 May 2020
Posted
May 07, 2020
10.26434/chemrxiv.12250046.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Multi-Targeting of Functional Cysteines in Multiple Conserved SARS-CoV-2 Domains by Clinically Safe Zn-ejectors

, Authors: Karen Sargsyan, Chien-Chu Lin, Ting Chen, Cédric Grauffel, Yi-Ping Chen, Wei-Zeng Yang, Hanna S. Yuan, Carmay Lim
Version undefined posted 07 May 2020
Posted
May 07, 2020
10.26434/chemrxiv.12179037.v2
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

A Dual Sensor for Biogenic Amines and Oxygen Based on Genipin Immobilized in Edible Calcium Alginate Gel Beads

, Authors: Ian Mallov, Fiona Jeeva, Chris Caputo
Version undefined posted 07 May 2020
Posted
May 07, 2020
10.26434/chemrxiv.12252323.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Protonation, Tautomerism, and Base Pairing of the Antiviral Favipiravir (T-705)

, Authors: Gabriel da Silva
Version undefined posted 07 May 2020
Posted
May 07, 2020
10.26434/chemrxiv.12229122.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Understanding the Diversity of the Metal-Organic Framework Ecosystem

, Authors: Seyed Mohamad Moosavi, Aditya Nandy, Kevin Maik Jablonka, Daniele Ongari, Jon Paul Janet, Peter G. Boyd, Yongjin Lee, Berend Smit, Heather Kulik
Version undefined posted 07 May 2020
Posted
May 07, 2020
10.26434/chemrxiv.12251186.v1
 
Category: Catalysis
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Working Paper
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Machine Learning Models Correct Systematic Errors in Alchemical Perturbation Density Functional Theory Applications to Catalysis

, Authors: Charles D. Griego, Lingyan Zhao, Karthikeyan Saravanan, John Keith
Version undefined posted 07 May 2020
Posted
May 07, 2020
10.26434/chemrxiv.12251462.v1
 
Category: Organic Chemistry
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Working Paper
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Electron Acceptors Based on Cyclopentannulated Anthanthrenes

, Authors: Yachu Du, Hope Lovell, Frédéric Lirette, Jean-François Morin, Kyle Plunkett
Version undefined posted 07 May 2020
Posted
May 07, 2020
10.26434/chemrxiv.12252224.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Mycobacterium Survival Strategy Translated to Develop a Lipo-Peptide Based Fusion Inhibitor

, Authors: Avijit Sardar, Aritraa Lahiri, Amirul Islam Mallick, Pradip Kumar Tarafdar
Version undefined posted 07 May 2020
Posted
May 07, 2020
10.26434/chemrxiv.12249737.v1
 
Category: Nanoscience
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Working Paper
, Title:

Illuminating the Surface Corona of Biogenic Silver Nanoparticles

, Authors: Sunil Rajput, Mark McDermott
Version undefined posted 07 May 2020
Posted
May 07, 2020
10.26434/chemrxiv.12249836.v1
 
Category: Materials Science
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Working Paper
, Title:

Ligand Engineering in Cu(II) Paddle Wheel Metal-Organic Frameworks for Enhanced Electrical Conductivity

, Authors: Matthias Golomb, Joaquín Calbo, Jessica K. Bristow, Aron Walsh
Version undefined posted 07 May 2020
Posted
May 07, 2020
10.26434/chemrxiv.12213275.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Insights in Magnetodynamics from a Simple Two-Level Model

, Authors: Stanislav Avdoshenko, Rajyavardhan Ray
Version undefined posted 07 May 2020
Posted
May 07, 2020
10.26434/chemrxiv.12246194.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Tuning Activity and Selectivity During Alkyne Activation by Gold(I)/Platinum(0) Frustrated Lewis Pairs

, Authors: Nereida Hidalgo, Juan Jose Moreno, Marina Pérez-Jiménez, Celia Maya, Joaquin López-Serrano, Jesus Campos
Version undefined posted 08 May 2020
Posted
May 08, 2020
10.26434/chemrxiv.11908503.v2
 
Category: Agriculture and Food Chemistry
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Working Paper
, Title:

Effect of Chain Length and Saturation of the Fatty Acids in Dietary Triglycerides on Lipid Metabolism in Wistar Rats

, Authors: Chaturi M. Senanayake, Harsha Hapugaswatta, Gangi Samarawickrama, Nimanthi Jayathilaka, Kapila Seneviratne
Version undefined posted 08 May 2020
Posted
May 08, 2020
10.26434/chemrxiv.12251519.v1
 
Category: Earth, Space, and Environmental Chemistry
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Working Paper
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Impacts of Modifiable Factors on Ambient Air Pollution: A Case Study of COVID-19 Shutdowns

, Authors: Rebecca Tanzer-Gruener, Jiayu Li, s. rose eilenberg, Allen Robinson, Albert Presto
Version undefined posted 08 May 2020
Posted
May 08, 2020
10.26434/chemrxiv.12237182.v1
 
Category: Catalysis
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Working Paper
, Title:

Photocatalyst Z-Scheme System Composed of a Linear Conjugated Polymer and BiVO4 for Overall Water Splitting Under Visible Light

, Authors: Yang Bai, Keita Nakagawa, Alexander Cowan, Catherine Aitchison, Yuichi Yamaguchi, Martijn Zwijnenburg, Akihiko Kudo, Seb Sprick, Andrew I. Cooper
Version undefined posted 08 May 2020
Posted
May 08, 2020
10.26434/chemrxiv.12252317.v1
 
Category: Energy
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Working Paper
, Title:

Leveraging Cation Identity to Engineer Solid Electrolyte Interphases for Rechargeable Lithium Metal Anodes

, Authors: Richard May, Yumin Zhang, Steven R. Denny, Venkatasubramanian Viswanathan, Lauren Marbella
Version undefined posted 08 May 2020
Posted
May 08, 2020
10.26434/chemrxiv.12250007.v2
 
Category: Catalysis
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Working Paper
, Title:

Tunable Carbon Surface from Mono- to Multi-Metallic Single Atoms

, Authors: Weihong Lai, Heng Wang, Quan jiang, Zichao Yan, Hanwen Liu, Yaojie Lei, Lingfei Zhao, Wang Zhang, Lei Wang, Hirofumi Yoshikawa, Daiju Matsumura, Yunxiao Wang, Qiao sun, Jiazhao Wang, Huakun Liu, Shulei Chou, Shixue Dou
Version undefined posted 08 May 2020
Posted
May 08, 2020
10.26434/chemrxiv.12264083.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

COVID-19 Repurposed Therapeutics Targeting the Viral Protease and Spike-protein:ACE2 Interface using MD-based Pharmacophore and Consensus Virtual Screening

, Authors: Brady Garabato, Federico Falchi, Andrea Cavalli
Version undefined posted 08 May 2020
Posted
May 08, 2020
10.26434/chemrxiv.12264503.v1
 
Category: Catalysis
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Working Paper
, Title:

Diagnosing Surface Versus Bulk Reactivity for Molecular Catalysis Within Metal-Organic Frameworks Using a Quantitative Kinetic Model

, Authors: Ben A Johnson, Sascha Ott
Version undefined posted 08 May 2020
Posted
May 08, 2020
10.26434/chemrxiv.12264110.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Water Adlayers on Noble Metal Surfaces: Insights from Energy Decomposition Analysis

, Authors: Paul Clabaut, Ruben Staub, Joachim Galiana, Elise Antonetti, Stephan Steinmann
Version undefined posted 08 May 2020
Posted
May 08, 2020
10.26434/chemrxiv.12263117.v1
 
Category: Catalysis
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Working Paper
, Title:

E. coli Nickel-Iron Hydrogenase 1 Catalyses Non-native Reduction of Flavins: Demonstration for Alkene Hydrogenation by Old Yellow Enzyme

, Authors: Shiny Joseph Srinivasan, Sarah Cleary, Caroline Paul, Miguel A. Ramirez, Kylie Vincent
Version undefined posted 08 May 2020
Posted
May 08, 2020
10.26434/chemrxiv.12213398.v2
 
Category: Agriculture and Food Chemistry
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Working Paper
, Title:

A Tunable 3D Printed Microfluidic Resistive Pulse Sensor for the Characterisation of Algae and Microplastics

, Authors: Mark Platt, Eugenie Hunsicker, Marcus Pollard
Version undefined posted 08 May 2020
Posted
May 08, 2020
10.26434/chemrxiv.12249833.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Molecular Structure of Pyrazinamide: a Critical Assessment of Modern Gas Electron Diffraction Data from Three Laboratories

, Authors: Arseniy A. Otlyotov, Georgiy V. Girichev, Anatolii N. Rykov, Timo Glodde, Yury Vishnevskiy
Version undefined posted 08 May 2020
Posted
May 08, 2020
10.26434/chemrxiv.12254393.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Band Positions of Anatase (001) and (101) Surfaces in Contact with Water from Density Functional Theory

, Authors: Julian Geiger, Michiel Sprik, Matthias May
Version undefined posted 08 May 2020
Posted
May 08, 2020
10.26434/chemrxiv.12263837.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

In Search for Effective and Safe Drugs Against SARS-CoV-2: Part III] the Electronic Factors of Remdesivir and the Naturally Extracted Aspirochlorine Drugs

, Authors: M. Sabry Abdel-Mottaleb, Yousra Abdel-Mottaleb
Version undefined posted 08 May 2020
Posted
May 08, 2020
10.26434/chemrxiv.12268730.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Combining Density Functional Theories to Correctly Describe the Energy, Lattice Structure and Electronic Density of Functional Oxide Perovskites

, Authors: Kiel Williams, Lucas K. Wagner, Claudio Cazorla, Tim Gould
Version undefined posted 08 May 2020
Posted
May 08, 2020
10.26434/chemrxiv.12268991.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Learning Machine Reasoning for Bioactivity Prediction of Chemicals

, Authors: Suman Chakravarti
Version undefined posted 08 May 2020
Posted
May 08, 2020
10.26434/chemrxiv.12269480.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Photodissociation of Iso-Propoxy (I-C3H7O) Radical at 248 Nm

, Authors: Erin Sullivan, Steven Saric, Daniel Neumark
Version undefined posted 08 May 2020
Posted
May 08, 2020
10.26434/chemrxiv.12268517.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Reconsidering XPS Quantification of Substitution Levels of Monolayers on Unoxidized Silicon Surfaces

, Authors: Minjia Hu, Erik Luber, Jillian Buriak
Version undefined posted 08 May 2020
Posted
May 08, 2020
10.26434/chemrxiv.12268325.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Bi Is the New B: High Lewis acidity at a planar, trivalent, neutral, electropositive p-block element

, Authors: Katherine Marczenko, Samantha Jee, Saurabh Chitnis
Version undefined posted 08 May 2020
Posted
May 08, 2020
10.26434/chemrxiv.12268622.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Machine Learning for Accurate Force Calculations in Molecular Dynamics Simulations

, Authors: Punyaslok Pattnaik, Shampa Raghunathan, Tarun Kalluri, Prabhakar Bhimalapuram, C. V. Jawahar, U. Deva Priyakumar
Version undefined posted 08 May 2020
Posted
May 08, 2020
10.26434/chemrxiv.12271289.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Artificial Applicability Labels for Improving Policies in Retrosynthesis Prediction

, Authors: Esben Jannik Bjerrum, Amol Thakkar, Ola Engkvist
Version undefined posted 11 May 2020
Posted
May 11, 2020
10.26434/chemrxiv.12249458.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Designing of Cytotoxic and Helper T Cell Epitope Map Provides Insights into the Highly Contagious Nature of the Pandemic Novel Coronavirus SARS-CoV2

, Authors: Dr. Seema Mishra
Version undefined posted 11 May 2020
Posted
May 11, 2020
10.26434/chemrxiv.12253463.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Reduction of carbon impurities in aluminium nitride from time-resolved chemical vapour deposition using trimethylaluminum

, Authors: Polla Rouf, Pitsiri Sukkaew, Lars Ojamäe, Henrik Pedersen
Version undefined posted 11 May 2020
Posted
May 11, 2020
10.26434/chemrxiv.11910735.v2
 
Category: Materials Science
,
Working Paper
, Title:

Molecular Embroidering of Graphene

, Authors: Tao Wei, Malte Kohring, Heiko B. Weber, Frank Hauke, Andreas Hirsch
Version undefined posted 11 May 2020
Posted
May 11, 2020
10.26434/chemrxiv.12271847.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Amide-to-Ester Substitution Improves Membrane Permeability of a Cyclic Peptide Without Altering Its Three-Dimensional Structure

, Authors: Yuki Hosono, Jumpei Morimoto, Chad Townsend, Colin N. Kelly, Matthew R. Naylor, Hsiau-Wei Lee, R. Scott Lokey, Shinsuke Sando
Version undefined posted 11 May 2020
Posted
May 11, 2020
10.26434/chemrxiv.12272861.v1
 
Category: Polymer Science
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Working Paper
, Title:

Functionalized Polyesters via Stereoselective Electrochemical Ring-Opening Polymerization of O-Carboxyanhydrides

, Authors: Yongliang Zhong, quanyou feng, xiaoqian wang, jia chen, wenjun cai, Rong Tong
Version undefined posted 11 May 2020
Posted
May 11, 2020
10.26434/chemrxiv.12253052.v1
 
Category: Catalysis
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Working Paper
, Title:

Synthesis of Pyridylsulfonium Salts and their Application in Transition Metal-Free Formation of Functionalized Bipyridines

, Authors: Vincent K. Duong, Alexandra M. Horan, Eoghan McGarrigle
Version undefined posted 11 May 2020
Posted
May 11, 2020
10.26434/chemrxiv.12252041.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Repurposing Therapeutics to Identify Novel Inhibitors Targeting 2'-O-Ribose Methyltransferase Nsp16 of SARS-CoV-2

, Authors: Yuanyuan Jiang, Lanxin Liu, Morenci Manning, Madison Bonahoom, Aaron Lotvola, Zeng-Quan Yang
Version undefined posted 11 May 2020
Posted
May 11, 2020
10.26434/chemrxiv.12252965.v1
 
Category: Materials Science
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Working Paper
, Title:

Photodegradable Tissue-Adhesive Hydrogels

, Authors: Maria Villou, Julieta Paez, Aránzazu del Campo
Version undefined posted 11 May 2020
Posted
May 11, 2020
10.26434/chemrxiv.12271874.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Visualization and Manipulation of Actin Cytoskeleton with Small-Molecular Probes

, Authors: Takeru Takagi, Tasuku Ueno, Keisuke Ikawa, Daisuke Asanuma, Yusuke Nomura, Shin-nosuke Uno, Toru Komatsu, Mako Kamiya, Kenjiro Hanaoka, Chika Okimura, Yoshiaki Iwadate, Kenzo Hirose, Tetsuo Nagano, Kaoru Sugimura, Yasuteru Urano
Version undefined posted 11 May 2020
Posted
May 11, 2020
10.26434/chemrxiv.12272024.v1
 
Category: Materials Science
,
Working Paper
, Title:

Fractionation of Block Copolymers for Pore Size Control and Reduced Dispersity in Mesoporous Inorganic Thin Films

, Authors: Alberto Alvarez Fernandez, Barry Reid, Jugal Suthar, Swan Choy, Maximiliano Jesus Jara Fornerod, Niamh Mac Fhionnlaoich, Lixu Yang, Benjamin Schmidt-Hansberg, Stefan Guldin
Version undefined posted 11 May 2020
Posted
May 11, 2020
10.26434/chemrxiv.12275636.v1
 
Category: Catalysis
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Working Paper
, Title:

H/D Exchange Under Mild Conditions in Arenes and Unactivated Alkanes with C6D6 and D2O Using Rigid, Electron-rich Iridium PCP Pincer Complexes

, Authors: Joel D. Smith, George Durrant, Daniel Ess, Warren Piers
Version undefined posted 11 May 2020
Posted
May 11, 2020
10.26434/chemrxiv.12276632.v1
 
Category: Catalysis
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Working Paper
, Title:

Controlled Selectivity for Ethanol Steam Reforming Reaction over Doped CeO2 Surfaces: The Role of Gallium

, Authors: Julia Vecchietti, Pablo Lustemberg, Esteban L. Fornero, Monica Calatayud, Sebastián E. Collins, Susanne Mohr, M. V. Ganduglia-Pirovano, Joerg Libuda, Adrian L. Bonivardi
Version undefined posted 11 May 2020
Posted
May 11, 2020
10.26434/chemrxiv.12272192.v1
 
Category: Materials Science
,
Working Paper
, Title:

Defect Engineering for Quantum Grade Rare-Earth Nanocrystals

, Authors: Shuping Liu, Alexandre Fossati, Diana Serrano, Alexandre Tallaire, Alban Ferrier, Philippe Goldner
Version undefined posted 12 May 2020
Posted
May 12, 2020
10.26434/chemrxiv.12273035.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Size Evolution and Composition of the Intermediate Phase During Nonclassical Protein Crystal Growth from Solution

, Authors: Douglas Barlow, Jan Gregus
Version undefined posted 12 May 2020
Posted
May 12, 2020
10.26434/chemrxiv.12264077.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Ion Coordination and Chelation in a Glycolated Polymer Semiconductor: Molecular Dynamics and X-Ray Fluorescence Study

, Authors: Micaela Matta, Ruiheng Wu, Bryan D. Paulsen, Anthony Petty, Rajendar Sheelamanthula, Iain McCulloch, George C Schatz, Jonathan Rivnay
Version undefined posted 12 May 2020
Posted
May 12, 2020
10.26434/chemrxiv.12264308.v2
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Predicting the Shapes of Protein Complexes Through Collision Cross Section Measurements and Database Searches

, Authors: Michael Landreh, Cagla Sahin, Joseph Gault, Samira Sadeghi, Chester Lee Drum, povilas uzdavinys, David Drew, Timothy Allison, Matteo Degiacomi, Erik Marklund
Version undefined posted 12 May 2020
Posted
May 12, 2020
10.26434/chemrxiv.12275057.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Predicting Ligand Binding Kinetics Using a Markovian Milestoning with Voronoi Tessellations Multiscale Approach

, Authors: Benjamin Jagger, Anupam Anand Ojha, Rommie Amaro
Version undefined posted 12 May 2020
Posted
May 12, 2020
10.26434/chemrxiv.12275165.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Infrared Signatures of Isomer Selectivity and Symmetry Breaking in the Cs+(H2O)3 Complex Using Many-Body Potential Energy Functions

, Authors: Marc Riera, Justin J. Talbot, Ryan P. Steele, Paesani Lab
Version undefined posted 12 May 2020
Posted
May 12, 2020
10.26434/chemrxiv.12275372.v1
 
Category: Agriculture and Food Chemistry
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Working Paper
, Title:

Influence of Packaging Material on Polyphenol Content and Antioxidant Activity in Some Commercial Beers

, Authors: Mihaela Mirela Bratu, Semaghiul Birghila, Antoanela Popescu, Bogdan Stefan Negreanu- Pirjol, Marius Radu
Version undefined posted 12 May 2020
Posted
May 12, 2020
10.26434/chemrxiv.12245549.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Computational Discovery of Small Drug-like Compounds as Potential Inhibitors of SARS-CoV-2 Main Protease

, Authors: Alexander M. Andrianov, Yuri V. Kornoushenko, Anna D. Karpenko, Ivan P. Bosko, Alexander Tuzikov
Version undefined posted 12 May 2020
Posted
May 12, 2020
10.26434/chemrxiv.12275390.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Ro5 Bioactivity Lab: Identification of Drug Candidates for COVID-19

, Authors: Zeyu Yang, Orestis Bastas, Mikhail Demtchenko, Aurimas Pabrinkis, Cooper Stergis Jamieson, Danius Bačkis, Charles Dazler Knuff, Žygimantas Jočys, Roy Tal
Version undefined posted 12 May 2020
Posted
May 12, 2020
10.26434/chemrxiv.12275741.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

N-ferrocenylmethyl-Derivatives As Spike Glycoprotein Inhibitors Of SARS-CoV-2 Using In Silico Approaches

, Authors: NADJIBA ZEGHEB, LANEZ Elhafnaoui, Touhami Lanez
Version undefined posted 12 May 2020
Posted
May 12, 2020
10.26434/chemrxiv.12278078.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

ORF10: Molecular Insights into the Contagious Nature of Pandemic Novel Coronavirus 2019-nCoV

, Authors: Dr. Seema Mishra
Version undefined posted 12 May 2020
Posted
May 12, 2020
10.26434/chemrxiv.12118839.v3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

14N1H HMQC Solid-State NMR as a Powerful Tool to Study Amorphous Formulations – an Exemplary Study of Paclitaxel Loaded Polymer Micelles

, Authors: Marvin Grüne, Robert Luxenhofer, Dinu Iuga, Steven P. Brown, Ann-Christin Pöppler
Version undefined posted 12 May 2020
Posted
May 12, 2020
10.26434/chemrxiv.12278354.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Electrochemical-Coupled Vibrational Spectromicroscopy Recognize Conductive Islands in Topological Redox Surface

, Authors: Ayaz Hassan, Lucyano Macedo, Frank Crespilho
Version undefined posted 12 May 2020
Posted
May 12, 2020
10.26434/chemrxiv.12278300.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Tracking Charge Transfer to Residual Metal Clusters in Conjugated Polymers for Photocatalytic Hydrogen Evolution

, Authors: Michael Sachs, Hyojung Cha, Jan Kosco, Catherine M. Aitchison, Laia Francàs, Sacha Corby, Chao-Lung Chiang, Anna A. Wilson, Robert Godin, Alexander Fahey-Williams, Andrew I. Cooper, Seb Sprick, Iain McCulloch, James R Durrant
Version undefined posted 12 May 2020
Posted
May 12, 2020
10.26434/chemrxiv.12273122.v1
 
Category: Materials Science
,
Working Paper
, Title:

A Unified Model to Explain the Large Chiroptical Effects in Polymer Systems Through Natural Optical Activity

, Authors: Jess Wade, James Hilfiker, Jochen R. Brandt, Letizia Liirò-Peluso, Li Wan, Xingyuan Shi, Francesco Salerno, Seán Ryan, Stefan Schöche, Oriol Arteaga, Tamás Jávorfi, Giuliano Siligardi, Cheng Wang, David B. Amabilino, Peter Beton, Alasdair Campbell, Matthew Fuchter
Version undefined posted 12 May 2020
Posted
May 12, 2020
10.26434/chemrxiv.12277889.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Identification of Potential Binders of the SARS-Cov-2 Spike Protein via Molecular Docking, Dynamics Simulation and Binding Free Energy Calculation

, Authors: Dr. Chirag N. Patel, Dr. Prasanth Kumar S., Dr. Himanshu A. Pandya, Dr. Rakesh M. Rawal
Version undefined posted 12 May 2020
Posted
May 12, 2020
10.26434/chemrxiv.12278588.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Hydrogen Bond Between Linear Tetrapyrrole and Conserved Aspartate Causes the Far-Red Shifted Absorption of Phytochrome Photoreceptors

, Authors: Egle Maximowitsch, Tatiana Domratcheva
Version undefined posted 12 May 2020
Posted
May 12, 2020
10.26434/chemrxiv.12278780.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Effect of Droplet Size and Counterions on the Spatial Distribution of Ions

, Authors: Victor Kwan, Styliani Consta
Version undefined posted 12 May 2020
Posted
May 12, 2020
10.26434/chemrxiv.10049846.v5
 
Category: Catalysis
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Working Paper
, Title:

Photoredox Catalytic Trifluoromethylation and Perfluoroalkylation of (Hetero)arenes Using Trifluoroacetic and Related Carboxylic Acids

, Authors: Dehang Yin, Dengquan Su, Jian Jin
Version undefined posted 12 May 2020
Posted
May 12, 2020
10.26434/chemrxiv.11973648.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

GlycoTorch Vina: Improved Docking of Sulfated Sugars Using QM-derived Scoring Functions

, Authors: Eric Boittier, Jed Burns, Neha Gandhi, Vito Ferro
Version undefined posted 12 May 2020
Posted
May 12, 2020
10.26434/chemrxiv.12279251.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Infrared Scattering-Type Scanning Near-Field Optical Microscopy in Water

, Authors: Emanuel Pfitzner, Joachim Heberle
Version undefined posted 12 May 2020
Posted
May 12, 2020
10.26434/chemrxiv.12279551.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Making Hydrogels Stronger through Hydrophilicity-Hydrophobicity Transformation, Thermoresponsive Morphomechanics and Crack Multifurcation

, Authors: YUBING HU, Lucile Barbier, Zhao Li, Xiaofan Ji, Heiva Le Blay, Junkai Liu, Jacky W. Y. Lam, Alba Marcellan, Ben Zhong Tang
Version undefined posted 12 May 2020
Posted
May 12, 2020
10.26434/chemrxiv.12279686.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Crosslinking of Hydrophilic Polymers Using Polyperoxides

, Authors: Solomiia Borova, Philipp Stahlhut, Victor Tokarev, Robert Luxenhofer
Version undefined posted 12 May 2020
Posted
May 12, 2020
10.26434/chemrxiv.12279752.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Improving Printability of a Thermoresponsive Hydrogel Biomaterial Ink by Nanoclay Addition

, Authors: Chen Hu, Lukas Hahn, Mengshi Yang, Alexander Altmann, Philipp Stahlhut, Jürgen Groll, Robert Luxenhofer
Version undefined posted 12 May 2020
Posted
May 12, 2020
10.26434/chemrxiv.12279833.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

The Calcite (104) Surface - Electrolyte Structure: A 3D Comparison of Surface X-Ray Diffraction and Simulations

, Authors: Sander Brugman, Paolo Raiteri, Paolo Accordini, Frank Megens, Julian Gale, Elias Vlieg
Version undefined posted 12 May 2020
Posted
May 12, 2020
10.26434/chemrxiv.12279911.v1
 
Category: Analytical Chemistry
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Working Paper
, Title:

Endowing Nanozymes High Biocatalytic Selectivity by Substrates Channeling and Screening

, Authors: Qing Zhou, Hong Yang, Xinghua Chen, Yuan Xu, Dan Han, Sisi Zhou, Songqin Liu, Yanfei Shen, Yuanjian Zhang
Version undefined posted 12 May 2020
Posted
May 12, 2020
10.26434/chemrxiv.12279947.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Pathogen-Specific De Novo Antimicrobials Engineered Through Membrane Porin Biomimicry

, Authors: Andrew Simonson, Agustey Mongia, Matthew R. Aronson, John N. Alumasa, Dennis Chan, Adam Bolotsky, Aida Ebrahimi, Elizabeth A. Proctor, Kenneth C. Keiler, Scott Medina
Version undefined posted 12 May 2020
Posted
May 12, 2020
10.26434/chemrxiv.12267992.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Ritonavir May Inhibit Exoribonuclease Activity of Nsp14 from the SARS-CoV-2 Virus and Potentiate the Activity of Chain Terminating Drugs

, Authors: naveen narayanan, deepak t nair
Version undefined posted 13 May 2020
Posted
May 13, 2020
10.26434/chemrxiv.12280043.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

An Online Repository of Solvation Thermodynamic and Structural Maps of SARS-CoV-2 Targets

, Authors: Brian Olson, Anthony Cruz, Lieyang Chen, Mossa Ghattas, Yeonji Ji, Kunhui Huang, Daniel J. McKay, Tom Kurtzman
Version undefined posted 13 May 2020
Posted
May 13, 2020
10.26434/chemrxiv.12275705.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Potential Drugs Targeting Nsp16 Protein May Corroborates a Promising Approach to Combat SARSCoV-2 Virus

, Authors: Uma Shankar, Neha Jain, Prativa Majee, Subodh Kumar Mishra, Brijesh Rathi, Amit Kumar
Version undefined posted 13 May 2020
Posted
May 13, 2020
10.26434/chemrxiv.12279671.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Reversible Electrochemical Ion Intercalation at an Electrified Liquid|liquid Interface Functionalised with Porphyrin Nanostructures

, Authors: Andrés F. Molina-Osorio, José A. Manzanares, Alonso Gamero-Quijano, Micheal D. Scanlon
Version undefined posted 13 May 2020
Posted
May 13, 2020
10.26434/chemrxiv.12276464.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Optimization of a New Reactive Force Field for Silver - Based Materials

, Authors: Clément Dulong, Bruno Madebène, Susanna Monti, Johannes Richardi
Version undefined posted 13 May 2020
Posted
May 13, 2020
10.26434/chemrxiv.12280289.v1
 
Category: Analytical Chemistry
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Working Paper
, Title:

An Integrated Microfluidic Probe for Mass Spectrometry Imaging of Biological Samples

, Authors: Xiangtang Li, ruichuan yin, hang hu, Yingju Li, Xiaofei Sun, Sudhansu Dey, Julia Laskin
Version undefined posted 13 May 2020
Posted
May 13, 2020
10.26434/chemrxiv.12275507.v1
 
Category: Energy
,
Working Paper
, Title:

Graph Neural Networks for Prediction of Fuel Ignition Quality

, Authors: Artur Schweidtmann, Jan Rittig, Andrea König, Martin Grohe, Alexander Mitsos, Manuel Dahmen
Version undefined posted 13 May 2020
Posted
May 13, 2020
10.26434/chemrxiv.12280325.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Computational Guided Identification of Novel Potent Inhibitors of NTD-N-Protein of SARS-CoV-2

, Authors: Poonam Dhankhar, vikram dalal, Vishakha Singh, Shailly Tomar, pravindra kumar
Version undefined posted 13 May 2020
Posted
May 13, 2020
10.26434/chemrxiv.12280532.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Tripartite combination of potential pandemic mitigation agents: Vitamin D, Quercetin, and Estradiol manifest properties of candidate medicinal agents for mitigation of the severity of pandemic COVID-19 defined by genomics-guided tracing of SARS-CoV-2 targets in human cells.

, Authors: Gennadi Glinsky
Version undefined posted 13 May 2020
Posted
May 13, 2020
10.26434/chemrxiv.12052512.v11
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Isolating the Role of the Node-Linker Bond in the Compression of UiO-66 Metal-Organic Frameworks

, Authors: Louis Redfern, Maxime Ducamp, Megan C. Wasson, Lee Robison, Florencia Son, François-Xavier Coudert, Omar Farha
Version undefined posted 13 May 2020
Posted
May 13, 2020
10.26434/chemrxiv.12283742.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Revealing the Molecular Mechanisms of Proteolysis of SARS-CoV-2 Mpro from QM/MM Computational Methods.

, Authors: Katarzyna Swiderek, Vicent Moliner
Version undefined posted 13 May 2020
Posted
May 13, 2020
10.26434/chemrxiv.12283967.v1
 
Category: Polymer Science
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Working Paper
, Title:

Stereoretentive Ring-Opening Metathesis Polymerization to Access All-cis Poly(p-phenylene vinylene)s with Living Characteristics

, Authors: Ting-Wei Hsu, Cheoljae Kim, Quentin Michaudel
Version undefined posted 13 May 2020
Posted
May 13, 2020
10.26434/chemrxiv.12284228.v1
 
Category: Catalysis
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Working Paper
, Title:

Iterative Supervised Principal Component Analysis-Driven Ligand Design for Regioselective Ti-Catalyzed Pyrrole Synthesis

, Authors: Xin Yi See, Benjamin Reiner, Xuelan Wen, T. Alexander Wheeler, Channing Klein, Jason Goodpaster, Ian Tonks
Version undefined posted 13 May 2020
Posted
May 13, 2020
10.26434/chemrxiv.12284378.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Targeting TMPRSS2 and Cathepsin B/L Together May Be Synergistic Against SARS-CoV-2 Infection

, Authors: Pranesh Padmanabhan, Rajat Desikan, Narendra Dixit
Version undefined posted 13 May 2020
Posted
May 13, 2020
10.26434/chemrxiv.12213125.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Optimization of the Reaction Conditions for the Synthesis of Dihydrobenzofuran Neolignans

, Authors: Herbert Dias, Matheus Rodrigues, Antônio Eduardo Crotti
Version undefined posted 13 May 2020
Posted
May 13, 2020
10.26434/chemrxiv.12286376.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

van der Waals Potential: An Important Complement to Molecular Electrostatic Potential in Studying Intermolecular Interactions

, Authors: Tian Lu, Qinxue Chen
Version undefined posted 13 May 2020
Posted
May 13, 2020
10.26434/chemrxiv.12148572.v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Feature-Based Molecular Networking Analysis of the Metabolites Produced by in vitro Solid-State Fermentation Reveals Pathways for the Bioconversion of Epigallocatechin Gallate

, Authors: Hao-Fen Xie, Ya-Shuai Kong, Ru-Ze Li, Louis-Felix Nothias, Alexey V. Melnik, Hong Zhang, Lu-Lu Liu, Ting-Ting An, Rui Liu, Zi Yang, Jia-Ping Ke, Peng Zhang, Guan-Hu Bao, Zhong-Wen Xie, Da-Xiang Li, Xiaochun Wan, Qian-Ying Dai, Liang Zhang, Ming Zhao, Mao-Qiang An, Yan-Hua Long, Tie-Jun Ling
Version undefined posted 13 May 2020
Posted
May 13, 2020
10.26434/chemrxiv.12124206.v4
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Development of Ultrasensitive and Arsenic (III) Selective Upconverting (NaYF4: Yb3+, Er3+) Platform

, Authors: Suman Duhan, Kedar Sahoo, Sudhir Kumar Singh, Manoj Kumar
Version undefined posted 13 May 2020
Posted
May 13, 2020
10.26434/chemrxiv.12286775.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Reversible Photo-Control over Transmembrane Anion Transport Using Visible-Light Responsive Supramolecular Carriers

, Authors: Aidan Kerckhoffs, Matthew Langton
Version undefined posted 13 May 2020
Posted
May 13, 2020
10.26434/chemrxiv.12287057.v1
 
Category: Catalysis
,
Working Paper
, Title:

Site-Specific Electrodeposition Enables Self-Terminating Growth of Atomically Dispersed Metal Catalysts

, Authors: Yi Shi, Wenmao Huang, Jian Li, Yue Zhou, Zhongqiu Li, Yunchao Yin, Xinghua Xia
Version undefined posted 13 May 2020
Posted
May 13, 2020
10.26434/chemrxiv.12287879.v1
 
Category: Materials Science
,
Working Paper
, Title:

Probing Interfaces in Complex Oxide Heterostructures via 17O Solid State NMR Spectroscopy

, Authors: Michael Hope, Bowen Zhang, Bonan Zhu, David M. Halat, Judith L. MacManus-Driscoll, Clare P. Grey
Version undefined posted 13 May 2020
Posted
May 13, 2020
10.26434/chemrxiv.12288332.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Low-frequency (gigahertz to terahertz) depolarized Raman scattering off n-alkanes, cycloalkanes, and six-membered rings: a physical interpretation

, Authors: Andrew J. Farrell, Mario González Jiménez, Gopakumar Ramakrishnan, Klaas Wynne
Version undefined posted 13 May 2020
Posted
May 13, 2020
10.26434/chemrxiv.12205571.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Momentum Relaxed, Plasmon-Resonant Vibrational Sum Frequency Generation of Electrochemical Interfaces: Direct Observation of Carbon Dioxide Electroreduction on Gold

, Authors: Spencer Wallentine, Savini Bandaranayake, Somnath Biswas, L. Robert Baker
Version undefined posted 13 May 2020
Posted
May 13, 2020
10.26434/chemrxiv.12289004.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Comparison of Umbrella Sampling and Steered Molecular Dynamics Methods for Computing Free Energy Profiles of Aromatic Substrates through Phospholipid Bilayers

, Authors: Sang Noh, Rebecca Notman
Version undefined posted 13 May 2020
Posted
May 13, 2020
10.26434/chemrxiv.9897710.v3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Spatial Metabolomics of the Human Kidney Using MALDI Trapped Ion Mobility Imaging Mass Spectrometry

, Authors: Elizabeth Neumann, Lukasz Migas, Jamie L. Allen, Richard Caprioli, Raf Van de Plas, Jeffrey Spraggins
Version undefined posted 13 May 2020
Posted
May 13, 2020
10.26434/chemrxiv.12118644.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Repurposing of FDA Approved Drugs for the Identification of Potential Inhibitors of SARS-CoV-2 Main Protease

, Authors: Abhik Kumar Ray, Parth Sarthi Sen Gupta, Saroj Kumar Panda, Satyaranjan Biswal, Malay Kumar Rana
Version undefined posted 14 May 2020
Posted
May 14, 2020
10.26434/chemrxiv.12278066.v2
 
Category: Analytical Chemistry
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Working Paper
, Title:

A Mature ROMANCE: A Matter of Quantity and How Two Can Be Better than One

, Authors: Santiago Codesido, Nicolas Drouin, Sabrina Ferre, Julie Schappler, Serge Rudaz, Víctor González-Ruiz
Version undefined posted 14 May 2020
Posted
May 14, 2020
10.26434/chemrxiv.12287048.v1
 
Category: Energy
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Working Paper
, Title:

Electrofuels from Excess Renewable Electricity at High Variable Renewable Shares: Cost, Greenhouse Gas Abatement, Carbon Use and Competition

, Authors: Markus Millinger, Philip Tafarte, Matthias Jordan, Alena Hahn, Kathleen Meisel, Daniela Thrän
Version undefined posted 14 May 2020
Posted
May 14, 2020
10.26434/chemrxiv.12287504.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Should We Think Positive or Negative About Dihydrobenzofuran Neolignans? an ESI-MS/MS Study

, Authors: Herbert Dias, Eduardo Crevelin, Vinicius Palaretti, Ricardo Vessecchi, Antônio Eduardo Crotti
Version undefined posted 14 May 2020
Posted
May 14, 2020
10.26434/chemrxiv.12287786.v1
 
Category: Catalysis
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Working Paper
, Title:

Glycosidic C-O Bond Activation in Cellulose Pyrolysis: Alpha Versus Beta and Condensed Phase Hydroxyl-Catalytic Scission

, Authors: Paul Dauenhauer, Vineet Maliekkal, Matthew Neurock
Version undefined posted 14 May 2020
Posted
May 14, 2020
10.26434/chemrxiv.12290588.v1
 
Category: Catalysis
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Working Paper
, Title:

Synthesis of Pentasubstituted 2-Aryl Pyrroles from Boryl and Stannyl Alkynes via One-Pot Sequential Ti-Catalyzed [2+2+1] Pyrrole Synthesis/Cross Coupling Reactions

, Authors: Yukun Cheng, Channing Klein, Ian Tonks
Version undefined posted 14 May 2020
Posted
May 14, 2020
10.26434/chemrxiv.12284330.v1
 
Category: Catalysis
,
Working Paper
, Title:

Ti-Catalyzed Ring-Opening Oxidative Amination of Methylenecyclopropanes with Diazenes

, Authors: Evan Beaumier, Amy Ott, Xuelan Wen, Zachary Davis-Gilbert, T. Alexander Wheeler, Joseph Topczewski, Jason Goodpaster, Ian Tonks
Version undefined posted 14 May 2020
Posted
May 14, 2020
10.26434/chemrxiv.12284333.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Electronic Couplings in the Reduced State Lie at the Origin of Color Changes of Ommochromes

, Authors: Florent Figon, Jérôme Casas, Ilaria Ciofini, Carlo Adamo
Version undefined posted 14 May 2020
Posted
May 14, 2020
10.26434/chemrxiv.12294146.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Complex Excited State Polarizabilities in the ADC/ISR Framework

, Authors: Maximilian Scheurer, Thomas Fransson, Patrick Norman, Andreas Dreuw, Dirk R. Rehn
Version undefined posted 14 May 2020
Posted
May 14, 2020
10.26434/chemrxiv.12179289.v2
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

In Silico Exploration of Repurposing and Optimizing Traditional Chinese Medicine Rutin for Possibly Inhibiting SARS-CoV-2's Main Protease

, Authors: Tien Huynh, Haoran Wang, Wendy Cornell, Binquan Luan
Version undefined posted 14 May 2020
Posted
May 14, 2020
10.26434/chemrxiv.12281078.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

CompRet: A Comprehensive Recommendation Framework for Chemical Synthesis Planning with Algorithmic Enumeration

, Authors: Ryosuke Shibukawa, Shoichi Ishida, Kazuki Yoshizoe, Kunihiro Wasa, Kiyosei Takasu, Yasushi Okuno, Kei Terayama, Koji Tsuda
Version undefined posted 14 May 2020
Posted
May 14, 2020
10.26434/chemrxiv.12295976.v1
 
Category: Analytical Chemistry
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Working Paper
, Title:

MALDI-TOF/TOF Tandem Mass Spectrometry Imaging Reveals Non-uniform Distribution of Disaccharide Isomers in Plant Tissues

, Authors: lingpeng zhan, xi huang, jinjuan xue, huihui liu, caiqiao xiong, jiyun wang, zongxiu nie
Version undefined posted 14 May 2020
Posted
May 14, 2020
10.26434/chemrxiv.12228383.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Fluorogenic Protein Probes with Red or Near-Infrared Emission for Genetically Targeted Live-Cell Imaging

, Authors: Sylvestre P. J. T. Bachollet, Cyril Addi, Jean-Maurice Mallet, Blaise Dumat
Version undefined posted 14 May 2020
Posted
May 14, 2020
10.26434/chemrxiv.12292865.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structure Based Drug Repurposing Through Targeting Nsp9 Replicase and Spike Proteins of SARS-CoV-2

, Authors: Vaishali Chandel, Prem Prakash Sharma, Sibin Raj, Brijesh Rathi, Dhruv Kumar
Version undefined posted 14 May 2020
Posted
May 14, 2020
10.26434/chemrxiv.12292514.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Representation of Molecular Structures with Persistent Homology Leads to the Discovery of Molecular Groups with Enhanced CO2 Binding

, Authors: Jacob Townsend, Cassie Putman Micucci, John H. Hymel, Vasileios Maroulas, Konstantinos Vogiatzis
Version undefined posted 14 May 2020
Posted
May 14, 2020
10.26434/chemrxiv.10263293.v2
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Scaffold Diversity for Enhanced Activity of Glycosylated Inhibitors of Fungal Adhesion

, Authors: Tobias Krämer, kevin kavanagh, Trinidad Velasco-Torrijos, Harlei Martin, Tara Somers, Fred Pfeiffer, Ryan Robson, Mathew Dwyer
Version undefined posted 14 May 2020
Posted
May 14, 2020
10.26434/chemrxiv.12295514.v1
 
Category: Materials Science
,
Working Paper
, Title:

Electrochemical Deposition and Thermoelectric Characterisation of a Semiconducting 2-D Metal-Organic Framework Thin Film

, Authors: Maria de Lourdes Gonzalez-Juarez, Eduado Flores, Marisol Martin-Gonzalez, Iris Nandhakumar, Darren Bradshaw
Version undefined posted 14 May 2020
Posted
May 14, 2020
10.26434/chemrxiv.12295511.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Pharmaceutical Targeting the Envelope Protein of SARS-CoV-2: the Screening for Inhibitors in Approved Drugs

, Authors: Anatoly Chernyshev
Version undefined posted 14 May 2020
Posted
May 14, 2020
10.26434/chemrxiv.12286421.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Message Passing Neural Networks for Partial Charge Assignment to Metal-Organic Frameworks

, Authors: Ali Raza, Arni Sturluson, Cory Simon, Xiaoli Fern
Version undefined posted 14 May 2020
Posted
May 14, 2020
10.26434/chemrxiv.12298487.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Unsupervised Attention-Guided Atom-Mapping

, Authors: Philippe Schwaller, Benjamin Hoover, Jean-Louis Reymond, Hendrik Strobelt, Teodoro Laino
Version undefined posted 14 May 2020
Posted
May 14, 2020
10.26434/chemrxiv.12298559.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Screening of Anticancer Drugs as Potential Candidates to Target COVID-19 Disease

, Authors: Gayatri Gurjar
Version undefined posted 14 May 2020
Posted
May 14, 2020
10.26434/chemrxiv.12277046.v1
 
Category: Nanoscience
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Working Paper
, Title:

Protein-Coated Aryl Modified Gold Nanoparticles for Cellular Uptake Study by Osteosarcoma Cancer Cells

, Authors: Mehvesh Hameed, Seema Panicker, Sallam Hasan Abdallah, Amir A. Khan, Changseok Han, Mohamed Chehimi, Ahmed A. Mohamed
Version undefined posted 15 May 2020
Posted
May 15, 2020
10.26434/chemrxiv.12296261.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Expanding the Mechanochemical Toolbox: Combining X-Ray Absorption Spectroscopy and Scattering for in Situ Time-Resolved Monitoring of Gold Nanoparticle Mechanosynthesis

, Authors: Paulo F M de Oliveira, Adam Michalchuk, Ana de Oliveira Guilherme Buzanich, Ralf Bienert, Roberto M. Torresi, Pedro H. C. Camargo, Franziska Emmerling
Version undefined posted 15 May 2020
Posted
May 15, 2020
10.26434/chemrxiv.12290756.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Simulation of Excitation by Sunlight in Mixed Quantum-Classical Dynamics

, Authors: Mario Barbatti
Version undefined posted 15 May 2020
Posted
May 15, 2020
10.26434/chemrxiv.12221477.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Nonlinear Spectroscopy in the Condensed Phase: The Role of Duschinsky Rotations and Third Order Cumulant Contributions

, Authors: Tim Zuehlsdorff, Hanbo Hong, Liang Shi, Christine Isborn
Version undefined posted 15 May 2020
Posted
May 15, 2020
10.26434/chemrxiv.12302018.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Reaction Landscape and Bioconjugation Profile of Tyrosinase Generated Quinones

, Authors: Patrick Holder, Adel M. ElSohly
Version undefined posted 15 May 2020
Posted
May 15, 2020
10.26434/chemrxiv.12292544.v1
 
Category: Energy
,
Working Paper
, Title:

Dynamic Emergence of Nanostructure and Transport Properties in Perfluorinated Sulfonic Acid Ionomers

, Authors: Adlai Katzenberg, Debdyuti Mukherjee, Peter J. Dudenas, Yoshiyuki Okamoto, Ahmet Kusoglu, Miguel Modestino
Version undefined posted 15 May 2020
Posted
May 15, 2020
10.26434/chemrxiv.12302693.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Structure and Function of NzeB, a Versatile C–C and C–N Bond Forming Diketopiperazine Dimerase

, Authors: Vikram V. Shende, Yogan Khatri, Sean A. Newmister, Jacob N. Sanders, Petra Lindovska, Fengan Yu, Tyler J. Doyon, Justin Kim, Mohammad Movassaghi, Kendall N Houk, David H. Sherman
Version undefined posted 15 May 2020
Posted
May 15, 2020
10.26434/chemrxiv.12307439.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Controlled Diffusion of Photoswitchable Receptors by Binding Antielectrostatic Phosphate Oligomers

, Authors: Thomas MacDonald, Ben L. Feringa, William S. Price, Sander J. Wezenberg, Jonathon Beves
Version undefined posted 15 May 2020
Posted
May 15, 2020
10.26434/chemrxiv.12298919.v1
 
Category: Nanoscience
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Working Paper
, Title:

Selecting Machine Learning Models for Metallic Nanoparticles

, Authors: Amanda Barnard, George Opletal
Version undefined posted 15 May 2020
Posted
May 15, 2020
10.26434/chemrxiv.12300032.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Electroceutical Fabric Lowers Zeta Potential and Eradicates Coronavirus Infectivity upon Contact

, Authors: Abhishek Sen, Dolly Khona, Subhadip Ghatak, Vinoj Gopalakrishnan, Kenneth Cornetta, Sashwati Roy, Savita Khanna, Chandan Sen
Version undefined posted 15 May 2020
Posted
May 15, 2020
10.26434/chemrxiv.12307214.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

A Translatable Subunit Nanovaccine for COVID-19

, Authors: Lixin Liu, Zhijia Liu, Haolin Chen, Hong Liu, Qiang Gao, Feng Cong, Guangxia Gao, Yongming Chen
Version undefined posted 15 May 2020
Posted
May 15, 2020
10.26434/chemrxiv.12301157.v1
 
Category: Nanoscience
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Working Paper
, Title:

Direct Observation of Ni–Mo Catalyst Formation via Thermal Reduction of Nickel Molybdate Nanorods

, Authors: Rituja Patil, Stephen House, Aayush Mantri, Judith C. Yang, James McKone
Version undefined posted 15 May 2020
Posted
May 15, 2020
10.26434/chemrxiv.12279116.v2
 
Category: Earth, Space, and Environmental Chemistry
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Working Paper
, Title:

Selective Oxidation of Pharmaceuticals and Suppression of Perchlorate Formation during Electrolysis of Fresh Human Urine

, Authors: James A. Clark, Yuhang Yang, Nathanael C. Ramos, Michael C. Dodd, Hugh W. Hillhouse
Version undefined posted 15 May 2020
Posted
May 15, 2020
10.26434/chemrxiv.12127818.v2
 
Category: Materials Science
,
Working Paper
, Title:

Poly(alkylene 2,5-Furanoate)s Thin Films: Morphology, Crystallinity and Nanomechanical Properties

, Authors: Beatriz Robles-Hernández, Michelina Soccio, Iker Castrillo, Giulia Guidotti, Nadia Lotti, Angel Alegria, Daniel E Martínez-Tong
Version undefined posted 15 May 2020
Posted
May 15, 2020
10.26434/chemrxiv.12309755.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Emergency Antiviral Drug Discovery During a Pandemic - a Case Study on the Application of Natural Compounds to Treat COVID-19

, Authors: Jianfeng Yu, Shengxi Shao, Bin Liu, Zhihao Wang, Yi-Zhou Jiang, Yunqing Li, Feng Chen, Bing Liu
Version undefined posted 15 May 2020
Posted
May 15, 2020
10.26434/chemrxiv.12307592.v1
 
Category: Chemical Engineering and Industrial Chemistry
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Working Paper
, Title:

An Alternative Kinetic Model of the Iodide-Iodate Reaction for Its Use in Micromixing Investigations

, Authors: Arturo Neissen Manzano Martinez, A. Sander Haase, Melissa Assirelli, John van der Schaaf
Version undefined posted 15 May 2020
Posted
May 15, 2020
10.26434/chemrxiv.12307217.v2
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Amino Acid Mutations in the Protein Sequences of Human SARS CoV-2 Indian Isolates Compared to Wuhan-Hu-1 Reference Isolate from China

, Authors: Kunchur Guruprasad
Version undefined posted 15 May 2020
Posted
May 15, 2020
10.26434/chemrxiv.12300860.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

SGC-CK2-1: The First Selective Chemical Probe for the Pleiotropic Kinase CK2

, Authors: Carrow Wells, David Drewry, Julie E. Pickett, Alison D. Axtman
Version undefined posted 18 May 2020
Posted
May 18, 2020
10.26434/chemrxiv.12296180.v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Generating Transition States of Isomerization Reactions with Deep Learning

, Authors: Lagnajit Pattanaik, John Ingraham, Colin Grambow, William H. Green
Version undefined posted 18 May 2020
Posted
May 18, 2020
10.26434/chemrxiv.12302084.v2
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Repurposing drugs against main protease of SARS-CoV-2: mechanism based insights supported by available laboratory and clinical data

, Authors: Sohini Chakraborti, Sneha Bheemireddy, Narayanaswamy Srinivasan
Version undefined posted 18 May 2020
Posted
May 18, 2020
10.26434/chemrxiv.12057846.v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Neuraldecipher - Reverse-Engineering ECFP Fingerprints to Their Molecular Structures

, Authors: Tuan Le, Robin Winter, Frank Noé, Djork-Arné Clevert
Version undefined posted 18 May 2020
Posted
May 18, 2020
10.26434/chemrxiv.12286727.v2
 
Category: Analytical Chemistry
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Working Paper
, Title:

Optics-Free Visualization of Proteins in Single Cells by Time of Flight-Secondary Ion Mass Spectrometry Coupled with Genetically Encoded Chemical Tags

, Authors: Feifei Jia, Jie Wang, Yanyan Zhang, Qun Luo, Luyu Qi, Yinzhu Hou, Jun Du, Yao Zhao, Fuyi Wang
Version undefined posted 18 May 2020
Posted
May 18, 2020
10.26434/chemrxiv.12046125.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Assessing Conformer Energies using Electronic Structure and Machine Learning Methods

, Authors: Dakota Folmsbee, Geoffrey Hutchison
Version undefined posted 18 May 2020
Posted
May 18, 2020
10.26434/chemrxiv.11920914.v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

In silico Drug Repurposing for COVID-19: Targeting SARS-CoV-2 Proteins through Docking and Quantum Mechanical Scoring

, Authors: Claudio Cavasotto, Juan Di Filippo
Version undefined posted 18 May 2020
Posted
May 18, 2020
10.26434/chemrxiv.12110199.v2
 
Category: Analytical Chemistry
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Working Paper
, Title:

Contrast Optimization of Mass Spectrometry Imaging (MSI) Data Visualization by Threshold Intensity Quantization (TrIQ)

, Authors: Robert Winkler, Ignacio Rosas-Román
Version undefined posted 18 May 2020
Posted
May 18, 2020
10.26434/chemrxiv.12312251.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Deep Learning Enabled Inorganic Material Generator

, Authors: Yashaswi Pathak, Karandeep Singh Juneja, Girish Varma, Masahiro Ehara, U. Deva Priyakumar
Version undefined posted 18 May 2020
Posted
May 18, 2020
10.26434/chemrxiv.12312260.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Time-Resolved Structural Dynamics of Organic Mixed Ionic Electronic Conductors

, Authors: Bryan D. Paulsen, Ruiheng Wu, Christopher Takacs, Hans-Georg Steinrück, Joseph Strzalka, Qingteng Zhang, Michael Toney, Jonathan Rivnay
Version undefined posted 18 May 2020
Posted
May 18, 2020
10.26434/chemrxiv.12312299.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Plant-Derived Natural Polyphenols as Potential Antiviral Drugs Against SARS-CoV-2 via RNA‐dependent RNA Polymerase (RdRp) Inhibition: An In-Silico Analysis

, Authors: Satyam Singh, Avinash Sonawane, Sushabhan Sadhukhan
Version undefined posted 18 May 2020
Posted
May 18, 2020
10.26434/chemrxiv.12312263.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Quantum-Inspired Approach to De-Novo Drug Design

, Authors: David Snelling, Ganesh Shahane, William Shipman, Alexander Balaeff, Mark Pearce, Shahar Keinan
Version undefined posted 18 May 2020
Posted
May 18, 2020
10.26434/chemrxiv.12229232.v2
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Structural Analysis of Experimental Drugs Binding to the COVID-19 Target TMPRSS2

, Authors: David Huggins
Version undefined posted 18 May 2020
Posted
May 18, 2020
10.26434/chemrxiv.12315449.v1
 
Category: Polymer Science
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Working Paper
, Title:

Systematic and Quantitative Structure-Property Relationships of Polymeric Medical Nanomaterials: From Systematic Synthesis and Characterization to Computer Modeling and Nano-Bio Interaction and Toxicity

, Authors: kegang Liu, xueya wang, Xiaochun Li-Blatter, Marc P. Wolf, Patrick Hunziker
Version undefined posted 18 May 2020
Posted
May 18, 2020
10.26434/chemrxiv.12311369.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Computational Drug Repurposing Studies on SARS-CoV-2 Protein Targets

, Authors: Guangfeng Zhou, Lance Stewart, Gabriella Reggiano, Frank DiMaio
Version undefined posted 18 May 2020
Posted
May 18, 2020
10.26434/chemrxiv.12315437.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Stereoselective Synthesis of Allele-Specific BET Inhibitors

, Authors: Adam Bond, Andrea Testa, Alessio Ciulli
Version undefined posted 18 May 2020
Posted
May 18, 2020
10.26434/chemrxiv.12317354.v1
 
Category: Energy
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Working Paper
, Title:

Self Discharge of Magnesium-Sulfur Batteries Leads to Active Material Loss and Poor Shelf Life

, Authors: Hunter O. Ford, Emily Doyle, Peng He, William C. Boggess, Jennifer Schaefer
Version undefined posted 18 May 2020
Posted
May 18, 2020
10.26434/chemrxiv.12317426.v1
 
Category: Catalysis
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Working Paper
, Title:

Helical Carbenium Ion: A Versatile Organic Photoredox Catalyst in Red-Light-Mediated Reactions

, Authors: Liangyong Mei, Jose M Veleta, thomas Gianetti
Version undefined posted 18 May 2020
Posted
May 18, 2020
10.26434/chemrxiv.12316154.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Shermo: A General Code for Calculating Molecular Thermochemistry Properties

, Authors: Tian Lu, qinxue chen
Version undefined posted 18 May 2020
Posted
May 18, 2020
10.26434/chemrxiv.12278801.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

An On-the-fly Approach to Construct Generalized Energy-Based Fragmentation Machine Learning Force Fields of Complex Systems

, Authors: Zheng Cheng, Zhao Dongbo, Jing Ma, Wei Li, Shuhua Li
Version undefined posted 18 May 2020
Posted
May 18, 2020
10.26434/chemrxiv.12317174.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Repurposing Simeprevir, Calpain Inhibitor IV and a Cathepsin F Inhibitor Against SARS-CoV-2: A Study Using in Silico Pharmacophore Modeling and Docking Methods

, Authors: Abhithaj J, Dileep Francis, Sharanya C.S, arun kumar, Sadasivan C, Jayadevi Variyar
Version undefined posted 18 May 2020
Posted
May 18, 2020
10.26434/chemrxiv.12317213.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Generate, Repurpose, Validate: A Receptor-Mediated Atom-by-Atom Drug Generation for SARS-Cov-2 Spike Protein and Similarity-Mapped Drug Repurposing for COVID-19 with Rigorous Free Energy Validation Using Well-Tempered Metadynamics

, Authors: Rituparno Chowdhury, Venkata Sai Sreyas Adury, Amal Vijay, Reman K. Singh, Arnab Mukherjee
Version undefined posted 18 May 2020
Posted
May 18, 2020
10.26434/chemrxiv.12318311.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Active Learning and Neural Network Potentials Accelerate Molecular Screening of Ether-based Solvate Ionic Liquids

, Authors: Wujie Wang, Tzuhsiung Yang, William Harris, Rafael Gomez-Bombarelli
Version undefined posted 18 May 2020
Posted
May 18, 2020
10.26434/chemrxiv.12317465.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

A Cyclic Di-GMP Network Is Present in Gram-Positive Streptococcus and Gram-Negative Proteus Species

, Authors: Ying Liu, Changhan Lee, Fengyang Li, Janja Trček, Heike Bähre, Rey-Ting Guo, Chun-Chi Chen, Alexey Chernobrovkin, Roman Zubarev, Ute Romling
Version undefined posted 18 May 2020
Posted
May 18, 2020
10.26434/chemrxiv.12317480.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Asymmetric Total Synthesis of C9’-epi-Sinefungin

, Authors: Ludovic Decultot, Rocco L. Policarpo, Brandon Wright, Danny Huang, Matthew Shair
Version undefined posted 19 May 2020
Posted
May 19, 2020
10.26434/chemrxiv.12318797.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Chemical Trends in the Lattice Thermal Conductivity of Li(Ni,Mn,Co)O2 (NMC) Battery Cathodes

, Authors: Hui YANG, Christopher Savory, Benjamin Morgan, David Scanlon, Jonathan Skelton, Aron Walsh
Version undefined posted 19 May 2020
Posted
May 19, 2020
10.26434/chemrxiv.12320033.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Transmembrane Transport of copper(I) by Imidazole-Functionalised Calix[4]arenes

, Authors: Nathan Renier, Olivia Reinaud, Ivan Jabin, Hennie Valkenier
Version undefined posted 19 May 2020
Posted
May 19, 2020
10.26434/chemrxiv.12206144.v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Computational Screening of Phytochemicals from Medicinal plants as COVID-19 Inhibitors

, Authors: Alisha Khandelwal, Tripti Sharma
Version undefined posted 19 May 2020
Posted
May 19, 2020
10.26434/chemrxiv.12320273.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Portable Data Acquisition System for Nano and Ultra-Micro Scale Electrochemical Sensors

, Authors: Alan O'Riordan, Ian Seymour, Aidan Murphy, Ivan O'Connell
Version undefined posted 19 May 2020
Posted
May 19, 2020
10.26434/chemrxiv.12320291.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Near-Infrared AIE Dots with Chemiluminescence for Deep-Tissue Imaging

, Authors: Chenchen LIU, Xiuxia Wang, Junkai Liu, Qiang Yue, Jacky W. Y. Lam, Liang Luo, Ben Zhong Tang
Version undefined posted 19 May 2020
Posted
May 19, 2020
10.26434/chemrxiv.12320504.v1
 
Category: Materials Science
,
Working Paper
, Title:

Atomic Layer Deposition of CeOx Nanoclusters on TiO2

, Authors: Ji Liu, Saeed Saedy, Rakshita Verma, J. Ruud van Ommen, Michael Nolan
Version undefined posted 19 May 2020
Posted
May 19, 2020
10.26434/chemrxiv.12320855.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Mutations in Spike Protein of SARS-CoV-2 Modulate Receptor Binding, Membrane Fusion and Immunogenicity: An Insight into Viral Tropism and Pathogenesis of COVID-19

, Authors: Dr. Priyanka Saha, Ranabir Majumder, sourabrata chakraborty, Amit Kumar Srivastava, Mahitosh Mandal, Siddik Sarkar
Version undefined posted 19 May 2020
Posted
May 19, 2020
10.26434/chemrxiv.12320567.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Metal and Ligand Effects on Coordinated Methane pKa. Direct Correlation with the Methane Activation Barrier

, Authors: Amy Guan, Ivy Liang, Christopher Zhou, Thomas Cundari
Version undefined posted 19 May 2020
Posted
May 19, 2020
10.26434/chemrxiv.12323726.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Synthesis and Photochemical Properties of Re(I) Tricarbonyl Complexes Bound to Thione and Thiazole-2-ylidene Ligands

, Authors: Matthew Stout, Brian Skelton, Alexandre N. Sobolev, Paolo Raiteri, Massimiliano Massi, Peter Simpson
Version undefined posted 19 May 2020
Posted
May 19, 2020
10.26434/chemrxiv.12324875.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Adaptive Response of a Metal–organic Framework Through Reversible Disorder–disorder Transitions

, Authors: Sebastian Ehrling, Emily M. Reynolds, Volodymyr Bon, Irena Senkovska, Tatiana E. Gorelik, Marcus Rauche, Matthias Mendt, Manfred S. Weiss, A. Poeppl, Eike Brunner, Ute Kaiser, Andrew Goodwin, Stefan Kaskel
Version undefined posted 19 May 2020
Posted
May 19, 2020
10.26434/chemrxiv.12326165.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Natural Compounds from Djiboutian Medicinal Plants as Inhibitors of COVID-19 by in Silico Investigations

, Authors: abdirahman elmi, S. al jawad sayem, Mohamed Ahmed, fatouma mohamed
Version undefined posted 19 May 2020
Posted
May 19, 2020
10.26434/chemrxiv.12325844.v1
 
Category: Catalysis
,
Working Paper
, Title:

Migratory Reductive Cross-Coupling via Dual Nickel Metathesis

, Authors: Yuqiang Li, Binzhi Zhao, Long Peng, Guoyin Yin
Version undefined posted 19 May 2020
Posted
May 19, 2020
10.26434/chemrxiv.12318398.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Core and Double Bond Functionalization of Cyclopentadithiophene- Phosphaalkenes

, Authors: Jordann A.L. Wells, Muhammad Anwar Shameem, Arvind Kumar Gupta, Andreas Orthaber
Version undefined posted 19 May 2020
Posted
May 19, 2020
10.26434/chemrxiv.12318764.v1
 
Category: Energy
,
Working Paper
, Title:

HYSCORE and DFT Studies of Proton-Coupled Electron Transfer in a Bioinspired Artificial Photosynthetic Reaction Center

, Authors: Dalvin D Méndez-Hernández, Amgalanbaatar Baldansuren, Vidmantas Kalendra, Philip Charles, Brian Mark, William Marshall, Brian Molnar, Thomas A. Moore, K. V. Lakshmi, Ana L. Moore
Version undefined posted 19 May 2020
Posted
May 19, 2020
10.26434/chemrxiv.12318806.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Polymorph Exploration of Bismuth Stannate Using First-principles Phonon Mode Mapping

, Authors: Warda Rahim, Jonathan Skelton, Christopher Savory, Ivana Radosavljevic Evans, John S. O. Evans, Aron Walsh, David Scanlon
Version undefined posted 19 May 2020
Posted
May 19, 2020
10.26434/chemrxiv.12318752.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Dynamic Range Expansion by Gas-Phase Ion Fractionation and Enrichment for Imaging Mass Spectrometry

, Authors: Boone Prentice, Daniel Ryan, Kerri Grove, D. Shannon Cornett, Richard Caprioli, Jeffrey Spraggins
Version undefined posted 19 May 2020
Posted
May 19, 2020
10.26434/chemrxiv.12318926.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Dynamic Interaction of Norfloxacin to Magnesium Monitored by Bacterial Outer Membrane Nanopores

, Authors: Jiajun Wang, Jigneshkumar Dahyabhai Prajapati, Ulrich Kleinekathöfer, Mathias Winterhalter
Version undefined posted 19 May 2020
Posted
May 19, 2020
10.26434/chemrxiv.12319307.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Bond Valence Sum: A Powerful Tool for Determination of Oxidation States of Metal Ions in Coordination Compounds

, Authors: Tu Nguyen
Version undefined posted 19 May 2020
Posted
May 19, 2020
10.26434/chemrxiv.12317546.v1
 
Category: Materials Science
,
Working Paper
, Title:

Designing New Metal Chalcogenide Nanoclusters Through Atom-by-Atom Substitution

, Authors: Habib Gholipour-Ranjbar, Hong Fang, Jintong Guan, D`Angelo Peters, Audra Seifert, Puru Jena, Julia Laskin
Version undefined posted 19 May 2020
Posted
May 19, 2020
10.26434/chemrxiv.12319067.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Thermodynamic assessment of the reported room-temperature chemical synthesis of C2

, Authors: Henry S. Rzepa
Version undefined posted 19 May 2020
Posted
May 19, 2020
10.26434/chemrxiv.12237980.v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Potential Non-Covalent SARS-CoV-2 3C-like Protease Inhibitors Designed Using Generative Deep Learning Approaches and Reviewed by Human Medicinal Chemist in Virtual Reality

, Authors: Alex Zhavoronkov, Bogdan Zagribelnyy, Alexander Zhebrak, Vladimir Aladinskiy, Victor Terentiev, Quentin Vanhaelen, Dmitry S. Bezrukov, Daniil Polykovskiy, Rim Shayakhmetov, Andrey Filimonov, Michael Bishop, Steve McCloskey, Edgardo Leija, Deborah Bright, Keita Funakawa, Yen-Chu Lin, Shih-Hsien Huang, Hsuan-Jen Liao, Alex Aliper, Yan Ivanenkov
Version undefined posted 19 May 2020
Posted
May 19, 2020
10.26434/chemrxiv.12301457.v1
 
Category: Materials Science
,
Working Paper
, Title:

AIE Stereoisomers with Huge Differences in Luminescence Behavior and Biomedical Activity

, Authors: Xuewen He, Ryan Tsz Kin Kwok, Jacky W. Y. Lam, Ben Zhong Tang
Version undefined posted 20 May 2020
Posted
May 20, 2020
10.26434/chemrxiv.12320024.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

In Silico Investigation of Spice Molecules as Potent Inhibitor of SARS-CoV-2

, Authors: Janmejaya Rout, Bikash Chandra Swain, Umakanta Tripathy
Version undefined posted 20 May 2020
Posted
May 20, 2020
10.26434/chemrxiv.12323615.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Scalable One-Pot - Liquid-Phase Oligonucleotide Synthesis for Model Network Hydrogels

, Authors: Guido Creusen, Cecilia Oluwadunsin Akintayo, Katja Schumann, Andreas Walther
Version undefined posted 20 May 2020
Posted
May 20, 2020
10.26434/chemrxiv.12327569.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Drug Repurposing for COVID-19 from FDA Approved and Experiment Stage Drugs by in Silico Methods with SARS CoV-2 Spike Protein

, Authors: Sharanya CS, arun kumar, Abhithaj J, Sabu A, Haridas Madathilkovilakathu
Version undefined posted 20 May 2020
Posted
May 20, 2020
10.26434/chemrxiv.12324980.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Repurposing the Natural Compound for Antiviral During an Epidemic -a Case Study on the Drug Repurpose of Natural Compounds to Treat COVID-19

, Authors: Zhihao Wang, Chi Xu, Bing Liu, Nan Qiao
Version undefined posted 20 May 2020
Posted
May 20, 2020
10.26434/chemrxiv.12326399.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Ex-vivo Electrochemical pH Mapping of the Gastrointestinal Tract in the Absence and Presence of Pharmacological Agents

, Authors: Teena Rajan, Tania Read, Aya Abdalla, Bhavik Patel, Julie Macpherson
Version undefined posted 20 May 2020
Posted
May 20, 2020
10.26434/chemrxiv.12326432.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Procrustes Cross-Validation — a Bridge Between Cross-Validation and Independent Validation Set

, Authors: Sergey Kucheryavskiy, Sergei Zhilin, Oxana Ye. Rodionova, Alexey L. Pomerantsev
Version undefined posted 20 May 2020
Posted
May 20, 2020
10.26434/chemrxiv.12327803.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Exploring Protocols to Build Reservoirs to Accelerate Replica Exchange MD Simulations

, Authors: koushik kasavajhala, kenneth lam, Carlos Simmerling
Version undefined posted 20 May 2020
Posted
May 20, 2020
10.26434/chemrxiv.12328007.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Using the SARS Infection Transcriptional Signature to Identify Potential Treatments for Covid-19

, Authors: Richard Killick, Clive Ballard, Patrick Doherty, Gareth Williams
Version undefined posted 20 May 2020
Posted
May 20, 2020
10.26434/chemrxiv.12327554.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Probing the Electronic Structure of Bulk Water at the Molecular Lengthscale with Angle-Resolved Photoelectron Spectroscopy

, Authors: Samer Gozem, Robert Seidel, Uwe Hergenhahn, Evgeny Lugovoy, Bernd Abel, Bernd Winter, Anna I. Krylov, Stephen E. Bradforth
Version undefined posted 20 May 2020
Posted
May 20, 2020
10.26434/chemrxiv.12041904.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

QM/MM Molecular Dynamics Investigation of the Binding of Organic Phosphates to the 100 Diaspore Surface

, Authors: Prasanth Babu Ganta, Oliver Kühn, Ashour A. Ahmed
Version undefined posted 20 May 2020
Posted
May 20, 2020
10.26434/chemrxiv.11378583.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Virtual Screening Enabled Selection of Antiviral Agents Against Covid-19 Disease Targeting Coronavirus Endoribonuclease NendoU: Plausible Mechanistic Interventions in the Treatment of New Virus Strain

, Authors: Gaurav Joshi, Ramarao Poduri
Version undefined posted 20 May 2020
Posted
May 20, 2020
10.26434/chemrxiv.12198966.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Low Pressure Gas Electron Diffraction: an Experimental Setup and Case Studies

, Authors: Yury Vishnevskiy, Sebastian Blomeyer, Christian G. Reuter
Version undefined posted 20 May 2020
Posted
May 20, 2020
10.26434/chemrxiv.12330923.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Prediction of Drug Metabolites Using Neural Machine Translation

, Authors: Eleni Litsa, Payel Das, Lydia Kavraki
Version undefined posted 20 May 2020
Posted
May 20, 2020
10.26434/chemrxiv.12331025.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

A CNS-Targeting Prodrug Strategy for Nuclear Receptor Modulators

, Authors: Skylar Ferrara, Thomas Scanlan
Version undefined posted 20 May 2020
Posted
May 20, 2020
10.26434/chemrxiv.12331301.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Identification of Potent Drugs and Antiviral Agents for the Treatment of the SARS-CoV-2 Infection

, Authors: Nihar Jena
Version undefined posted 20 May 2020
Posted
May 20, 2020
10.26434/chemrxiv.12330599.v1
 
Category: Energy
,
Working Paper
, Title:

Discovery of Record-Breaking Metal-Organic Frameworks for Methane Storage using Evolutionary Algorithm and Machine Learning

, Authors: Sangwon Lee, Baekjun Kim, Jihan Kim
Version undefined posted 20 May 2020
Posted
May 20, 2020
10.26434/chemrxiv.12333077.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Capturing the Flexibility of a Protein-Ligand Complex: Binding Free Energies from Different Enhanced Sampling Techniques

, Authors: Sebastian Wingbermühle, Lars V. Schäfer
Version undefined posted 21 May 2020
Posted
May 21, 2020
10.26434/chemrxiv.11106806.v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Gymnema Sylvestre A- Potential Inhibitor of COVID-19 Main Protease by MD Simulation Study

, Authors: Senthil Kumar Subramani, Yash Gupta, Manish Manish, GBKS Prasad
Version undefined posted 21 May 2020
Posted
May 21, 2020
10.26434/chemrxiv.12333251.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

ACE-2-derived Biomimetic Peptides for the Inhibition of Spike Protein of SARS-CoV-2

, Authors: Saroj Kumar Panda, Parth Sarthi Sen Gupta, Satyaranjan Biswal, Abhik Kumar Ray, Malay Kumar Rana
Version undefined posted 21 May 2020
Posted
May 21, 2020
10.26434/chemrxiv.12335933.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of a Zigzag Carbon Nanobelt

, Authors: Kwan Yin Cheung, Kosuke Watanabe, Yasutomo Segawa, Kenichiro Itami
Version undefined posted 21 May 2020
Posted
May 21, 2020
10.26434/chemrxiv.12324353.v2
 
Category: Catalysis
,
Working Paper
, Title:

Impact of small promoter amounts on coke structure in dry reforming of methane over Ni/ ZrO2

, Authors: Robert Franz, Tobias Kuehlewind, Genrikh Shterk, Edy Abou-hamad, Alexander Parastaev, Evgeny Uslamin, Emiel J.M. Hensen, Freek Kapteijn, Jorge Gascon, Evgeny Pidko
Version undefined posted 21 May 2020
Posted
May 21, 2020
10.26434/chemrxiv.12174879.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Epitaxial GaN using Ga(NMe2)3 and NH3 Plasma by Atomic Layer Deposition

, Authors: Polla Rouf, Nathan J O'Brien, Sydney C. Buttera, Ivan Martinovic, Babak Bakhit, Erik Martinsson, Justinas Palisaitis, Chih-Wei Hsu, Henrik Pedersen
Version undefined posted 21 May 2020
Posted
May 21, 2020
10.26434/chemrxiv.12173640.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structure-Based Virtual Screening and Molecular Dynamics of Phytochemicals Derived from Saudi Medicinal Plants to Identify Potential COVID-19 Therapeutics

, Authors: MUBARAK ALAMRI, Ali Altharawi, Alhumaidi B. Alabbas, Manal A. Alossaimi, Safar M. Alqahtani
Version undefined posted 21 May 2020
Posted
May 21, 2020
10.26434/chemrxiv.12336635.v1
 
Category: Agriculture and Food Chemistry
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Working Paper
, Title:

Structure-Astringency Relationship of Anacardic Acids from Cashew Apple (Anacardium Occidentale L.)

, Authors: Edy Brito, Liana Mendes, Deborah Garruti, Guilherme Zocolo, Marcelo Lima
Version undefined posted 21 May 2020
Posted
May 21, 2020
10.26434/chemrxiv.12336704.v1
 
Category: Catalysis
,
Working Paper
, Title:

Diverse Metal Coordination Center in M-N-C Enabling Different Type of Enzyme-Mimic Reactions

, Authors: Xinghua Chen, Lufang Zhao, Qing Zhou, Yuan Xu, Yongjun Zheng, Yanfei Shen, Songqin Liu, Yuanjian Zhang
Version undefined posted 21 May 2020
Posted
May 21, 2020
10.26434/chemrxiv.12337481.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

SMILES Pair Encoding: A Data-Driven Substructure Tokenization Algorithm for Deep Learning

, Authors: Xinhao Li, Denis Fourches
Version undefined posted 21 May 2020
Posted
May 21, 2020
10.26434/chemrxiv.12339368.v1
 
Category: Organometallic Chemistry
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Working Paper
, Title:

Bis-cyclooctatetraenyl Thulium(II): Highly Reducing Lanthanide Sandwich Single Molecule Magnets

, Authors: Jules Moutet, jules Schleinitz, Leo La Droitte, Maxime Tricoire, Frédéric Gendron, Thomas Simler, Carine Clavaguéra, Boris Le Guennic, Olivier Cador, Gregory Nocton
Version undefined posted 21 May 2020
Posted
May 21, 2020
10.26434/chemrxiv.12339614.v1
 
Category: Analytical Chemistry
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Working Paper
, Title:

A Method for Evaluating Soluble Redox Couple Stability using Microelectrode Voltammetry

, Authors: Jeffrey Kowalski, Alexis Fenton Jr, Bertrand Neyhouse, Fikile Brushett
Version undefined posted 21 May 2020
Posted
May 21, 2020
10.26434/chemrxiv.12331655.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Norbornene-Functionalised Chitosan Hydrogels and Microgels via an Unprecedented Photo-Initiated Self-Assembly for Potential Biomedical Applications

, Authors: Sarah michel, Alice Kilner, Jean-Charles Eloi, Sarah E rogers, Wuge H. Briscoe, M. Carmen Galan
Version undefined posted 21 May 2020
Posted
May 21, 2020
10.26434/chemrxiv.12340484.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

In Silico Pharmacophore Study and Structural Optimization of Nafamostat Yield Potentially Novel Transmembrane Protease Serine 2 (TMPRSS2) Inhibitors Which Block the Entry of SARS-CoV-2 Virus into Human Cells

, Authors: Bach Nguyen
Version undefined posted 21 May 2020
Posted
May 21, 2020
10.26434/chemrxiv.12340001.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of 1,2,3-Triazole-Containing Furanosyl Nucleoside Analogs and Their Phosphate, Phosphoramidate or Phoshonate Derivatives as Potential Sugar Diphosphate or Nucleotide Mimetics

, Authors: Andreia Fortuna, Paulo J. Costa, Fátima Piedade, M. Conceição Oliveira, Nuno Manuel Xavier
Version undefined posted 21 May 2020
Posted
May 21, 2020
10.26434/chemrxiv.12343994.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

In-Silico FDA-Approved Drug Repurposing to Find the Possible Treatment of Coronavirus Disease-19 (COVID-19)

, Authors: Kumar Sharp, Dr. Shubhangi Dange
Version undefined posted 21 May 2020
Posted
May 21, 2020
10.26434/chemrxiv.12340718.v1
 
Category: Polymer Science
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Working Paper
, Title:

Scalable Synthesis of Crystalline One-Dimensional Carbon Nanothreads Through Modest-Pressure Polymerization of Furan

, Authors: Steven Huss, Sikai Wu, Bo Chen, Tao Wang, Margaret Gerthoffer, Roald Hoffmann, Vincent Crespi, John Badding, Elizabeth Elacqua
Version undefined posted 21 May 2020
Posted
May 21, 2020
10.26434/chemrxiv.12341057.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Donor Acceptor Copolymers from Cyclopentannulation Polymerizations with Dicyclopenta[cd,jk]pyrene and Dicyclopenta[cd,lm]perylene Acceptors

, Authors: Ain Uddin, Kyle Plunkett
Version undefined posted 21 May 2020
Posted
May 21, 2020
10.26434/chemrxiv.12344258.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Classification of Platinum Nanoparticle Catalysts using Machine Learning

, Authors: Amanda J. Parker, George Opletal, Amanda Barnard
Version undefined posted 21 May 2020
Posted
May 21, 2020
10.26434/chemrxiv.12344459.v1
 
Category: Catalysis
,
Working Paper
, Title:

Organocatalytic Trapping of Elusive Carbon Dioxide based Heterocycles through a Kinetically Controlled Cascade Process

, Authors: Chang Qiao, Alba Villar-Yanez, Josefine Sprachmann, Bart Limburg, Carles Bo, Arjan. W. Kleij
Version undefined posted 22 May 2020
Posted
May 22, 2020
10.26434/chemrxiv.12343985.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Dual Catalytic Enantioselective Desymmetrization of Allene-Tethered Cyclohexanones

, Authors: Lin Zhang, Ken Yamazaki, Jamie Leitch, Ruben Manzano, Victoria Atkinson, Trevor Hamlin, Darren J. Dixon
Version undefined posted 22 May 2020
Posted
May 22, 2020
10.26434/chemrxiv.12349694.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

SyntaLinker: Automatic Fragment Linking with Deep Conditional Transformer Neural Networks

, Authors: Yuyao Yang, Shuangjia Zheng, Shimin Su, Jun Xu, Hongming Chen
Version undefined posted 22 May 2020
Posted
May 22, 2020
10.26434/chemrxiv.12271508.v5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Data-driven analysis of the number of Lennard-Jones types needed in a force field

, Authors: Michael Schauperl, Sophie Kantonen, Lee-Ping Wang, Michael Gilson
Version undefined posted 22 May 2020
Posted
May 22, 2020
10.26434/chemrxiv.12339317.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Polymer-Assisted Modification of Metal-Organic Framework MIL-96 (Al): Influence on Particle Size, Crystal Morphology and Perfluorooctanoic Acid (PFOA) Removal

, Authors: Luqman Hakim Mohd Azmi, Daryl R. Williams, Bradley P. Ladewig
Version undefined posted 22 May 2020
Posted
May 22, 2020
10.26434/chemrxiv.12262010.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water

, Authors: Johannes Hunold, Jana Eisermann, Martin Brehm, Dariush Hinderberger
Version undefined posted 22 May 2020
Posted
May 22, 2020
10.26434/chemrxiv.12349934.v1
 
Category: Catalysis
,
Working Paper
, Title:

Ethanol Dehydration over Hybrid Mesoporous Aluminosilicate Catalysts Obtained in One Pot by Non-Hydrolytic Sol-Gel

, Authors: Ales Styskalik, Imène Kordoghli, Claude Poleunis, Arnaud Delcorte, Zdenek Moravec, Lucie Simonikova, Viktor Kanický, Carmela Aprile, Luca Fusaro, Damien Debecker
Version undefined posted 22 May 2020
Posted
May 22, 2020
10.26434/chemrxiv.12354770.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

DFT Accurate Interatomic Potential for Molten NaCl from Machine Learning

, Authors: Samuel Tovey, Anand Narayanan Krishnamoorthy, ganesh sivaraman, Jicheng Guo, Chris Benmore, Andreas Heuer, Christian Holm
Version undefined posted 22 May 2020
Posted
May 22, 2020
10.26434/chemrxiv.12355160.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Building a Shp: A New Rare-Earth Metal-Organic Framework and Its Application in a Catalytic Photo-Oxidation Reaction

, Authors: Victor Quezada-Novoa, Hatem M. Titi, Amy Sarjeant, Ashlee J Howarth
Version undefined posted 22 May 2020
Posted
May 22, 2020
10.26434/chemrxiv.12355406.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Surface-Only Spectroscopy for Diffusion-Limited Systems Using Ultra-Low Temperature DNP MAS NMR at 16.4 T

, Authors: Yoh Matsuki, Tomoaki Sugishita, Toshimichi Fujiwara
Version undefined posted 22 May 2020
Posted
May 22, 2020
10.26434/chemrxiv.12355526.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Oxygen Redox Activity in Cathodes – a Common Phenomenon Calling for Density-Based Descriptors

, Authors: Daniel Koch, Sergei Manzhos
Version undefined posted 22 May 2020
Posted
May 22, 2020
10.26434/chemrxiv.12355847.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Frequency Selective Phase-Optimized Recoupling for Protons in Ultra-Fast Solid-State Magic-Angle Spinning NMR

, Authors: Zhengfeng Zhang, Andres Oss, Mai-Liis Org, Ago Samoson, Huan Tan, Jun Yang
Version undefined posted 22 May 2020
Posted
May 22, 2020
10.26434/chemrxiv.12355934.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Nature to Nurture- Identifying Phytochemicals from Indian Medicinal Plants as Prophylactic Medicine by Rational Screening to Be Potent Against Multiple Drug Targets of SARS-CoV-2

, Authors: Pratap Kumar Parida, Dipak Paul, Debamitra Chakravorty
Version undefined posted 22 May 2020
Posted
May 22, 2020
10.26434/chemrxiv.12355937.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Unexpected Nickel Complex Speciation Unlocks Alternative Pathways for the Reactions of Alkyl Halides with dppf-Nickel(0)

, Authors: Megan Greaves, Thomas O. Ronson, Guy Lloyd-Jones, Feliu Maseras, Stephen Sproules, David Nelson
Version undefined posted 26 May 2020
Posted
May 26, 2020
10.26434/chemrxiv.12356582.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Anti-Kasha System by Design: A New Gateway for Cell Differentiation Through Machine Learning

, Authors: Junyi Gong, Peifa Wei, Junkai Liu, Yuncong Chen, zheng zhao, Weijun Zhao, Chao Ma, Jacky W. Y. Lam, Kam Sing Wong, Ying Li, Ben Zhong Tang
Version undefined posted 26 May 2020
Posted
May 26, 2020
10.26434/chemrxiv.12355940.v1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Sugarcane Bagasse Gasification in a Downdraft Fixed-Bed Gasifier: Optimization of Operation Conditions

, Authors: Reza Jahromi, Mahdi Rezaei, Seyed Hashem Samadi
Version undefined posted 26 May 2020
Posted
May 26, 2020
10.26434/chemrxiv.12361031.v1
 
Category: Chemical Education
,
Working Paper
, Title:

Helium Nanodroplet Isolation Spectroscopy in an Undergraduate Teaching Laboratory

, Authors: Paul Raston
Version undefined posted 26 May 2020
Posted
May 26, 2020
10.26434/chemrxiv.12290474.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Predicting Glycosylation Stereoselectivity Using Machine Learning

, Authors: Soo-Yeon Moon, Sourav Chatterjee, Peter H. Seeberger, Kerry Gilmore
Version undefined posted 26 May 2020
Posted
May 26, 2020
10.26434/chemrxiv.12357302.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Inducing Social Self-Sorting in Organic Cages to Tune the Shape of the Internal Cavity

, Authors: Valentina Abet, Filip Szczypiński, Marc Little, Valentina Santolini, Christopher D. Jones, Robert Evans, Craig Wilson, Xiaofeng Wu, Michael Thorne, Michael J. Bennison, Peng Cui, Andrew I. Cooper, Kim Jelfs, Anna Slater
Version undefined posted 26 May 2020
Posted
May 26, 2020
10.26434/chemrxiv.12361688.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Predicting Potential SARS-COV-2 Drugs - In Depth Drug Database Screening Using Deep Neural Network Framework SSnet, Classical Virtual Screening and Docking

, Authors: Nischal Komal Karki, Niraj Verma, Francesco Trozzi, Peng Tao, Elfi Kraka, Brian Zoltowski
Version undefined posted 26 May 2020
Posted
May 26, 2020
10.26434/chemrxiv.12362213.v1
 
Category: Materials Science
,
Working Paper
, Title:

Resolving Donor-Acceptor Interfaces and Charge Carrier Energy Levels of Organic Semiconductors with Polar Side Chains

, Authors: Riccardo Alessandri, Selim Sami, Jonathan Barnoud, Alex H. de Vries, Siewert-Jan Marrink, Remco W.A. Havenith
Version undefined posted 26 May 2020
Posted
May 26, 2020
10.26434/chemrxiv.12277931.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Intermolecular Interaction Among Remdesivir, RNA and RNA-Dependent RNA Polymerase of SARS-CoV-2 Analyzed by Fragment Molecular Orbital Calculation

, Authors: Koichiro Kato, Teruki Honma, Kaori Fukuzawa
Version undefined posted 26 May 2020
Posted
May 26, 2020
10.26434/chemrxiv.12362222.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A Super-Oxidized Radical Cationic Icosahedral Boron Cluster

, Authors: Julia M. Stauber, Josef Schwan, Xinglong Zhang, Jonathan C. Axtell, Dahee Jung, Brendon J. McNicholas, Paul H. Oyala, Andrew J. Martinolich, Jay R. Winkler, Kimberly A. See, Thomas Miller, Harry B. Gray, Alexander Spokoyny
Version undefined posted 26 May 2020
Posted
May 26, 2020
10.26434/chemrxiv.12362252.v1
 
Category: Catalysis
,
Working Paper
, Title:

A Spatially Orthogonal Hierarchically Porous Acid-Base Catalyst for Cascade and Antagonistic Reactions

, Authors: Mark Isaacs, christopher parlett, neil robinson, Lee Durndell, Jinesh Manayil, Simon Beaumont, Shan Jiang, Nicole Hondow, Alexander Lamb, Michael Johns, Karen Wilson, Adam Lee
Version undefined posted 26 May 2020
Posted
May 26, 2020
10.26434/chemrxiv.8248250.v3
 
Category: Materials Science
,
Working Paper
, Title:

pH Responsive in Vitro Cargo Release of PEG Coated MSNs Is Governed by Buffer Composition

, Authors: Nidhi Sapre, Gaurav Das, Sneha Bajpe
Version undefined posted 26 May 2020
Posted
May 26, 2020
10.26434/chemrxiv.12362411.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Aggregation Induced Emission in the Tetraphenylthiophene Crystal: The Role of Triplet States

, Authors: Ljiljana Stojanovic, Rachel Crespo Otero
Version undefined posted 26 May 2020
Posted
May 26, 2020
10.26434/chemrxiv.12363069.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Myricetin Preferentially Binds to Interfacial Regions in Domains 1 – 3 to Inhibit Cholesterol-Dependent Cytolysins: A Molecular Docking Study

, Authors: Rafael Espiritu
Version undefined posted 26 May 2020
Posted
May 26, 2020
10.26434/chemrxiv.12362996.v1
 
Category: Chemical Education
,
Working Paper
, Title:

A Study of Hybridization Understanding from Algorithmic to Conceptual – Is Algorithmic an End Point for Students?

, Authors: Gianna J. Manchester, Julia Winter, Sean P. Hickey, Sarah Wegwerth
Version undefined posted 26 May 2020
Posted
May 26, 2020
10.26434/chemrxiv.12360788.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Direct ACE2- Spike RBD Binding Disruption with Small Molecules: A Strategy for COVID-19 Treatment

, Authors: Sandra Smieszek, Bart Przychodzen, Vasilios Polymeropoulos, Christos Polymeropoulos, Mihael Polymeropoulos
Version undefined posted 26 May 2020
Posted
May 26, 2020
10.26434/chemrxiv.12318923.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Hidden Assumption of Gouy-Chapman-Stern Model

, Authors: Chenkun Li, Jun Huang
Version undefined posted 27 May 2020
Posted
May 27, 2020
10.26434/chemrxiv.11901996.v3
 
Category: Catalysis
,
Working Paper
, Title:

A Kinetic View on Proximity-dependent Selectivity of Carbon Dioxide Reduction on Bifunctional Catalysts

, Authors: Huijun Jiang, Zhonghuai Hou, Yi Luo
Version undefined posted 27 May 2020
Posted
May 27, 2020
10.26434/chemrxiv.12364121.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Screening of Chloroquine, Hydroxychloroquine and Its Derivatives for Their Binding Affinity to Multiple SARS-CoV-2 Protein Drug Targets

, Authors: Mallikarjuna Nimgampalle, Vasudharani Devanthan, Ambrish Saxena
Version undefined posted 27 May 2020
Posted
May 27, 2020
10.26434/chemrxiv.12365282.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Nuclear Spin Induced Optical Rotation of Functional Groups in Hydrocarbons

, Authors: Petr Štěpánek
Version undefined posted 27 May 2020
Posted
May 27, 2020
10.26434/chemrxiv.12366308.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

SARS-CoV-2 Main Protease: A Molecular Dynamic Study

, Authors: Dimas Suárez, Natalia Díaz
Version undefined posted 27 May 2020
Posted
May 27, 2020
10.26434/chemrxiv.12366584.v1
 
Category: Materials Science
,
Working Paper
, Title:

Tuning Multicolor Emission from a Single Fluorophore via Controlled Radical Polymerization-Mediated Charge Transfer

, Authors: Suiying Ye, Tian tian, Andrew J. Christofferson, Sofia Erikson, Jakub Jagielski, Zhi Luo, Sudhir Kumar, Chih-Jen Shih, Jean-Christophe Leroux, yinyin bao
Version undefined posted 27 May 2020
Posted
May 27, 2020
10.26434/chemrxiv.12366773.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Identification of Drugs Targeting Multiple Viral and Human Proteins Using Computational Analysis for Repurposing Against COVID-19

, Authors: Sugandh Kumar, Pratima Kumari, Geetanjali Agnihotri, Preethy VijayKumar, Shaheerah Khan, Gulam Hussain Syed, Anshuman Dixit
Version undefined posted 27 May 2020
Posted
May 27, 2020
10.26434/chemrxiv.12366938.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ferromagnetic Chain Based on Verdazyl-Nitroxide Diradical

, Authors: Evgeny Tretyakov, Svetlana Zhivetyeva, Pavel Petunin, Dmitry Gorbunov, Nina Gritsan, Irina Bagryanskaya, Artem Bogomyakov, Pavel Postnikov, Maxim Kazantsev, Marina Trusova, Inna Shundrina, Elena Zaytseva, Dmitriy Parkhomenko, Elena Bagryanskaya, Victor Ovcharenko
Version undefined posted 27 May 2020
Posted
May 27, 2020
10.26434/chemrxiv.12367334.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Peptide Identification and Quantification by Gas Phase Fractionation Enables Proteomics Without Liquid Chromatography

, Authors: Jesse Meyer, Natalie M. Niemi, David J. Pagliarini, Joshua J. Coon
Version undefined posted 27 May 2020
Posted
May 27, 2020
10.26434/chemrxiv.12367376.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Trichloro(Dinitrogen)platinate(II)

, Authors: Gilian T. Thomas, Sofia Donnecke, Irina Paci, J Scott McIndoe
Version undefined posted 27 May 2020
Posted
May 27, 2020
10.26434/chemrxiv.12367472.v1
 
Category: Materials Science
,
Working Paper
, Title:

Energy Level Engineering of Charge Selective Contact and Halide Perovskite by Modulating Band Offset: Mechanistic Insights

, Authors: Yassine Raoui, Hamid Ez-Zahraouy, Samrana Kazim, Shahzada Ahmad
Version undefined posted 27 May 2020
Posted
May 27, 2020
10.26434/chemrxiv.12367505.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Apparent Activation Energy in Electrochemical Multistep Reactions: A Description via Degrees of Rate Control

, Authors: Alfredo Calderón-Cárdenas, Enrique A. Paredes-Salazar, Hamilton Varela
Version undefined posted 27 May 2020
Posted
May 27, 2020
10.26434/chemrxiv.12367595.v1
 
Category: Catalysis
,
Working Paper
, Title:

Biomimetic CO Oxidation Below – 100 ⁰C by a Nitrate-Containing Metal-Free Microporous System

, Authors: Konstantin Khivantsev, Nicholas R. Jaegers, Hristiyan A. Aleksandrov, Libor Kovarik, Miroslaw A. Derewinski, Yong Wang, Georgi N. Vayssilov, János Szanyi
Version undefined posted 27 May 2020
Posted
May 27, 2020
10.26434/chemrxiv.12368876.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

MetIDfyR, an Open-Source R Package to Decipher Small-Molecule Drugs Metabolism Through High Resolution Mass Spectrometry

, Authors: Vivian Delcourt, Agnès Barnabé, Benoit Loup, Patrice Garcia, François André, Benjamin Chabot, Stéphane Trévisiol, Yves Moulard, Marie-Agnès Popot, Ludovic Bailly-Chouriberry
Version undefined posted 27 May 2020
Posted
May 27, 2020
10.26434/chemrxiv.12368963.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Establishment and Validation of a Drug-Target Microarray for SARS-CoV-2

, Authors: Peng Chen, Zehua Zeng, Hongwu Du
Version undefined posted 27 May 2020
Posted
May 27, 2020
10.26434/chemrxiv.12362618.v1
 
Category: Materials Science
,
Working Paper
, Title:

Ferro-Self-Assembly: Magnetic and Electrochemical Adaptation of a Multiresponsive Zwitterionic Metalloamphiphile Showing a Shape-Hysteresis Effect

, Authors: Stefan Bitter, Moritz Schlötter, Markus Schilling, Rainer Winter, Sebastian Polarz
Version undefined posted 27 May 2020
Posted
May 27, 2020
10.26434/chemrxiv.12370406.v1
 
Category: Materials Science
,
Working Paper
, Title:

Exhibitive Nano-to-Micron Scale Sedimentation Dynamics of Colloidal Formulations Through Direct Visualization

, Authors: Shalmali Bapat, Doris Segets
Version undefined posted 27 May 2020
Posted
May 27, 2020
10.26434/chemrxiv.12278360.v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Catalyst Control of Selectivity in the C–O Bond Alumination of Biomass Derived Furans

, Authors: Thomas N hooper, Ryan Brown, Feriel Rekhroukh, Martí Garçon, Andrew J. P. White, Paulo J. Costa, Mark Crimmin
Version undefined posted 27 May 2020
Posted
May 27, 2020
10.26434/chemrxiv.12058575.v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

How Does the Novel Coronavirus Interact with the Human ACE2 Enzyme? A Thermodynamic Answer

, Authors: Jones de Andrade, Paulo Fernando Bruno Gonçalves, Paulo Augusto Netz
Version undefined posted 27 May 2020
Posted
May 27, 2020
10.26434/chemrxiv.12361238.v2
 
Category: Catalysis
,
Working Paper
, Title:

A Single-Step Synthesis of 1,3,4,6-Tetraaryl-5-Aryliminopiperazin-2-One

, Authors: Moustafa El-Araby, Abdelsattar Omar
Version undefined posted 27 May 2020
Posted
May 27, 2020
10.26434/chemrxiv.12369461.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Differences in Thermal Structural Changes and Melting Between Mesophilic and Thermophilic Dihydrofolate Reductase Enzymes

, Authors: Irene Maffucci, Damien Laage, Guillaume Stirnemann, Fabio Sterpone
Version undefined posted 27 May 2020
Posted
May 27, 2020
10.26434/chemrxiv.12369737.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Targeted Chemoenzymatic Synthesis of Sugar Nucleotide Probes Reveal an Inhibitor of the GDP-D-Mannose Dehydrogenase from Pseudomonas Aeruginosa

, Authors: Laura Beswick, Eleni Dimitriou, Sanaz Ahmadipour, Ayesha Zafar, Martin Rejzek, Johannes Reynisson, Robert Field, Gavin Miller
Version undefined posted 27 May 2020
Posted
May 27, 2020
10.26434/chemrxiv.12369758.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Remotely Controlled Proton Generation for Neuromodulation

, Authors: Jimin Park, Anthony Tabet, Junsang Moon, Po-Han Chiang, Florian Koehler, Atharva Sahasrabudhe, Polina Anikeeva
Version undefined posted 27 May 2020
Posted
May 27, 2020
10.26434/chemrxiv.12369893.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Remdesivir-Bound and Ligand-Free Simulations Reveal the Probable Mechanism of Inhibiting the RNA Dependent RNA Polymerase of SARS-CoV-2

, Authors: Shruti Koulgi, Vinod Jani, Mallikarjunachari Uppuladinne V N, Uddhavesh Sonavane, Rajendra Joshi
Version undefined posted 27 May 2020
Posted
May 27, 2020
10.26434/chemrxiv.12370172.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Scandium and Dimethylaminopyridine Catalyzed Dehydrative Coupling of Secondary Benzylic and Primary Alcohols to Synthesize Unsymmetrical Ethers

, Authors: Julia Duncan, Lun Li, Vahid Mohammadrezaei, Laina Geary
Version undefined posted 27 May 2020
Posted
May 27, 2020
10.26434/chemrxiv.12370574.v1
 
Category: Materials Science
,
Working Paper
, Title:

Ultralow Surface Tension Solvents Enable Facile COF Activation with Reduced Pore Collapse

, Authors: Dongyang Zhu, Rafael Verduzco
Version undefined posted 27 May 2020
Posted
May 27, 2020
10.26434/chemrxiv.12374249.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

HaloTag-Targeted Sirtuin Rearranging Ligand (SirReal) for the Development of Proteolysis Targeting Chimeras (PROTACs) Against the Lysine Deacetylase Sirtuin 2 (Sirt2)

, Authors: Matthias Schiedel, Attila Lehotzky, Sándor Szunyogh, Judit Oláh, Sören Hammelmann, Nathalie Wössner, Dina Robaa, Oliver Einsle, Wolfgang Sippl, Judit Ovádi, Manfred Jung
Version undefined posted 27 May 2020
Posted
May 27, 2020
10.26434/chemrxiv.12370469.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Atypical Spirotetronate Polyketides Identified in the Underexplored Genus Streptacidiphilus

, Authors: Somayah S. Elsayed, Grégory Genta-Jouve, Victor J. Carrion, Peter H. Nibbering, Maxime A. Siegler, Wietse de Boer, Thomas Hankemeier, Gilles van Wezel
Version undefined posted 28 May 2020
Posted
May 28, 2020
10.26434/chemrxiv.12369467.v1
 
Category: Energy
,
Working Paper
, Title:

Phase Behavior in NaSiCON Electrolytes and Electrodes

, Authors: Zeyu Deng, Gopalakrishnan Sai Gautam, Sanjeev Krishna Kolli, Jean-Nöel Chotard, Anthony K. Cheetham, Christian Masquelier, Pieremanuele Canepa
Version undefined posted 28 May 2020
Posted
May 28, 2020
10.26434/chemrxiv.12370334.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Martini Coarse-Grained Models of Imidazolium-Based Ionic Liquids: From Nanostructural Organization to Liquid-Liquid Extraction

, Authors: Luis Itza Vazquez-Salazar, Michele Selle, Alex H. de Vries, Siewert-Jan Marrink, Paulo C. T. Souza
Version undefined posted 28 May 2020
Posted
May 28, 2020
10.26434/chemrxiv.12369479.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Massively Parallel Classical Logic via Coherent Dynamics of an Ensemble of Quantum Systems with Dispersion in Size

, Authors: Hugo Gattuso, Raphael D. Levine, Francoise Remacle
Version undefined posted 28 May 2020
Posted
May 28, 2020
10.26434/chemrxiv.12370538.v1
 
Category: Materials Science
,
Working Paper
, Title:

Van Der Waals Epitaxy of Soft Twisted Bilayers: Lattice Relaxation and Static Distortion Waves

, Authors: Cong Jin, Brian Olsen, Erik Luber, Jillian Buriak
Version undefined posted 28 May 2020
Posted
May 28, 2020
10.26434/chemrxiv.12368486.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Magnetic Ordering via Itinerant Ferromagnetism in a Metal-Organic Framework

, Authors: Jesse Park, Brianna Collins, Lucy Darago, Tomce Runcevski, Michael Aubrey, Henry Z. H. Jiang, Ever Velasquez, Mark Green, Jason Goodpaster, Jeffrey R. Long
Version undefined posted 28 May 2020
Posted
May 28, 2020
10.26434/chemrxiv.12330866.v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Specificity of Biomarker Detection in Microfluidic Sensors

, Authors: Praneet Prakash, Manoj Varma
Version undefined posted 28 May 2020
Posted
May 28, 2020
10.26434/chemrxiv.12376745.v1
 
Category: Catalysis
,
Working Paper
, Title:

Revisiting Catalytic Cycles: A Broader View Through the Energy Span Model

, Authors: Diego Garay-Ruiz, Carles Bo
Version undefined posted 28 May 2020
Posted
May 28, 2020
10.26434/chemrxiv.12375047.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Chemoselectivity Switching through Coupled Equilibria

, Authors: Ognjen Miljanic, Thamon Puangsamlee
Version undefined posted 28 May 2020
Posted
May 28, 2020
10.26434/chemrxiv.12375215.v1
 
Category: Materials Science
,
Working Paper
, Title:

Controlling the Alignment of 1D Nanochannel Arrays in Oriented Metal-Organic Framework Films for Host-Guest Materials Design

, Authors: Kenji Okada, Miharu Nakanishi, Ken Ikigaki, Yasuaki Tokudome, paolo falcaro, Christian Doonan, Masahide Takahashi
Version undefined posted 28 May 2020
Posted
May 28, 2020
10.26434/chemrxiv.12369353.v1
 
Category: Catalysis
,
Working Paper
, Title:

Molecular Cu(I)-Cu(II) Photosensitizer-Catalyst Photoelectrode for Water Oxidation

, Authors: Zujhar Singh, Pedro Donnarumma, Marek Majewski
Version undefined posted 28 May 2020
Posted
May 28, 2020
10.26434/chemrxiv.12376067.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Route Exploration and Synthesis of the Reported Pyridone-Based PDI Inhibitor STK076545

, Authors: Eric Greve, Sergey Lindeman, Chris Dockendorff
Version undefined posted 28 May 2020
Posted
May 28, 2020
10.26434/chemrxiv.12376469.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Microsecond Simulation Analysis of Carbonic Anhydrase – II in Complex with (+)- Cathechin Revealed Molecular Interactions Responsible for Its Amelioration Effect on Fluoride Toxicity

, Authors: Pulala Raghuveer Yadav, Hussain Syed, Sadam DV Satyanarayana, Pavan Kumar Pindi
Version undefined posted 28 May 2020
Posted
May 28, 2020
10.26434/chemrxiv.12376679.v1
 
Category: Catalysis
,
Working Paper
, Title:

Uncovering a copper(II) Alkynyl Complex in C−C Bond Forming Reactions

, Authors: Abolghasem (Gus) Bakhoda, Otome Okoromoba, Christine Greene, Mahdi Raghibi Boroujeni, Jeffery A. Bertke, Timothy H. Warren
Version undefined posted 28 May 2020
Posted
May 28, 2020
10.26434/chemrxiv.12377693.v1
 
Category: Materials Science
,
Working Paper
, Title:

Preferential Orientation of Photochromic Gadolinium Oxyhydrides

, Authors: Elbruz Murat Baba, Jose Montero, Dmitrii Moldarev, Marcos V. Moro, Max Wolff, Daniel Primetzhofer, Sabrina Sartori, Esra Zayim, Smagul Zh. Karazhanov
Version undefined posted 28 May 2020
Posted
May 28, 2020
10.26434/chemrxiv.12377690.v1
 
Category: Catalysis
,
Working Paper
, Title:

Nanotubular Titanium Oxynitride with an Ultra-Low Iridium Loading as a High-Performance Oxygen-Evolution-Reaction Thin-Film Electrode

, Authors: Marjan Bele, Primož Jovanovič, Živa Marinko, Sandra Drev, Vid Simon Šelih, Janez Kovač, Miran Gaberšček, Gorazd Koderman Podboršek, Goran Drazic, Nejc Hodnik, Anton Kokalj, Luka Suhadolnik
Version undefined posted 28 May 2020
Posted
May 28, 2020
10.26434/chemrxiv.12377879.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

In Silico Study of 1,5-Bis(4-Hydroxy-3-Methoxyphenyl)-1,4-Pentadiene-3-One (Deketene Curcumin) on Crystallized Protein Structures of SARS-CoV-2

, Authors: Vraj shah, Jaydip Bhaliya, Dhwani Shah
Version undefined posted 28 May 2020
Posted
May 28, 2020
10.26434/chemrxiv.12377000.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Extending Scaled-Interaction Adaptive-Partitioning QM/MM to Covalently Bonded Systems

, Authors: Zenghui Yang
Version undefined posted 28 May 2020
Posted
May 28, 2020
10.26434/chemrxiv.11916015.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Development of High-Specificity Fluorescent Probes to Enable Cannabinoid Type 2 Receptor Studies in Living Cells

, Authors: Roman Sarott, Matthias Westphal, Patrick Pfaff, Claudia Korn, David Sykes, Gazzi, Thais, Benjamin Brennecke, Kenneth Atz, Marie Weise, Yelena Mostinski, Pattarin Hompluem, koers eline, Tamara Miljuš, Nicolas Roth, Hermon Asmelash, Man Vong, Jacopo Piovesan, Wolfgang Guba, Arne C. Rufer, Eric A. Kusznir, Sylwia Huber, Catarina Raposo, Elisabeth A. Zirwes, Anja Osterwald, Anto Pavlovic, Svenja Moes, Jennifer Beck, Irene Benito-Cuesta, Teresa Grande, Samuel ruiz de martin esteban, Alexei Yeliseev, Faye Drawnel, Gabriella Widmer, Daniela Holzer, Tom van der Wel, Harpreet Mandhair, Chen-Yin Yuan, Wiliam Drobyski, Yurii Saroz, Natasha Grimsey, Michael Honer, Jürgen Fingerle, Klaus Gawrisch, Julian Romero, Cecilia J. Hillard, Zoltan V. Varga, Mario van der Stelt, Pal Pacher, Jürg Gertsch, Peter McCormick, Christoph Ullmer, Sergio Oddi, Mauro Maccarrone, Dmitry B. Veprintsev, Marc Nazare, Uwe Grether, Erick Carreira
Version undefined posted 28 May 2020
Posted
May 28, 2020
10.26434/chemrxiv.12356597.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

‘Sacrificial’ Supramolecular Assembly and Pressure-Induced Polymerization: Toward Sequence-Defined Functionalized Nanothreads

, Authors: Margaret Gerthoffer, Sikai Wu, Bo Chen, Tao Wang, Steven Huss, Shalisa M Oburn, Vincent Crespi, John Badding, Elizabeth Elacqua
Version undefined posted 28 May 2020
Posted
May 28, 2020
10.26434/chemrxiv.12362243.v1
 
Category: Energy
,
Working Paper
, Title:

Exploring the Peierls-Distorted Vanadium Sulphide as A Rechargeable Mg-Ion Cathod .pdf

, Authors: Sunita Dey, Jeongjae Lee, Sylvia Britto, Joshua M. Stratford, Giannantonio Cibin, Evan N. Keyzer, Simon J. Cassidy, Mahmoud Elgaml, Matthew T. Dunstan, Clare P. Grey
Version undefined posted 28 May 2020
Posted
May 28, 2020
10.26434/chemrxiv.12363074.v1
 
Category: Chemical Education
,
Working Paper
, Title:

Entering the Augmented Era: Immersive and Interactive Virtual Reality for Battery Education and Research

, Authors: Alejandro A. Franco, Jean-Nöel Chotard, Emilie Loup-Escande, Yinghui Yin, Ruijie Zhao, Alexis Rucci, Alain Ndganjong, Benjamin Beye, Simon Herbulot, Jan Ciger, Romain Lelong
Version undefined posted 28 May 2020
Posted
May 28, 2020
10.26434/chemrxiv.12373973.v1
 
Category: Catalysis
,
Working Paper
, Title:

Halogen–Sodium Exchange Revisited

, Authors: Sobi Asako, Ikko Takahashi, Hirotaka Nakajima, Laurean Ilies, Kazuhiko Takai
Version undefined posted 29 May 2020
Posted
May 29, 2020
10.26434/chemrxiv.12378104.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Comprehensive Integrated Drug Similarity Resource for In-Silico Drug Repositioning and Beyond

, Authors: AKM Azad, Mojdeh Dinarvand, Alireza Nematollahi, Joshua Swift, Louise Lutze-Mann, Fatemeh Vafaee
Version undefined posted 29 May 2020
Posted
May 29, 2020
10.26434/chemrxiv.12376505.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

On-the-Fly Determination of Active Region Centers in Adaptive-Partitioning QM/MM

, Authors: Zenghui Yang
Version undefined posted 29 May 2020
Posted
May 29, 2020
10.26434/chemrxiv.12376919.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Combined Use of Amentoflavone and Ledipasvir Could Interfere with Binding of Spike Glycoprotein of SARS-CoV-2 to ACE2: The Results of Molecular Docking Study

, Authors: Kateryna Miroshnychenko, Anna V. Shestopalova
Version undefined posted 29 May 2020
Posted
May 29, 2020
10.26434/chemrxiv.12377870.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Population Distributions from Native Mass Spectrometry Titrations Reveal Nearest-Neighbor Cooperativity in the Ring-Shaped Oligomeric Protein TRAP

, Authors: Melody Holmquist, Elihu Ihms, Paul Gollnick, Vicki Wysocki, Mark Foster
Version undefined posted 29 May 2020
Posted
May 29, 2020
10.26434/chemrxiv.12377861.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Optimal Dissociation Methods Differ for N- and O-glycopeptides

, Authors: Nicholas Riley, Stacy A. Malaker, Marc D. Driessen, Carolyn Bertozzi
Version undefined posted 29 May 2020
Posted
May 29, 2020
10.26434/chemrxiv.12062685.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Spectral Tuning of Chlorophylls in Proteins – Electrostatics vs. Ring Deformation

, Authors: Yigal Lahav, Dror Noy, Igor Schapiro
Version undefined posted 29 May 2020
Posted
May 29, 2020
10.26434/chemrxiv.12380027.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Selective CO2 Sorption Using a Compartmentalized Coordination Polymer with Discrete Voids

, Authors: Eugenia Miguel-Casañ, Eduardo Andres-Garcia, Joaquin Calbo, Dr. Mónica Giménez Marqués, Guillermo Minguez Espallargas
Version undefined posted 29 May 2020
Posted
May 29, 2020
10.26434/chemrxiv.12380099.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Deciphering the oxygen absorption pre-edge: a caveat on its application for probing oxygen redox reactions in batteries

, Authors: Subhayan Roychoudhury, Ruimin Qiao, Zengqing Zhuo, Qinghao Li, Yingchun Lyu, Jung-Hyun Kim, Jun Liu, Eungje Lee, Bryant J. Polzin, Jinghua Guo, Shishen Yan, Yongsheng Hu, Hong Li, David Prendergast, Wanli Yang
Version undefined posted 29 May 2020
Posted
May 29, 2020
10.26434/chemrxiv.11416374.v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Pressure-Dependent Kinetics of Peroxy Radicals Formed in Isobutanol Combustion

, Authors: Mark Goldman, Jesse Kroll, William H. Green
Version undefined posted 29 May 2020
Posted
May 29, 2020
10.26434/chemrxiv.12380660.v1
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic Dealkylative Synthesis of Cyclic Carbamates and Ureas via Hydrogen Atom Transfer and Radical-Polar Crossover

, Authors: Takuya Nagai, Nao Mimata, Yoshihiro Terada, Chikayoshi Sebe, Hiroki Shigehisa
Version undefined posted 29 May 2020
Posted
May 29, 2020
10.26434/chemrxiv.12382241.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Molecular Mechanism of Clinically Oriented Drug Famotidine with the Identified Potential Target of SARS-CoV-2

, Authors: Parth Sarthi Sen Gupta, Satyaranjan Biswal, Dipankar Singha, Malay Kumar Rana
Version undefined posted 29 May 2020
Posted
May 29, 2020
10.26434/chemrxiv.12382265.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Room Temperature Inter-Dot Coherent Dynamics in Multilayers Quantum Dot Materials

, Authors: Elisabetta Collini, Hugo Gattuso, Yuval Kolodny, Luca Bolzonello, Andrea Volpato, Hanna T. Fridman, Shira Yochelis, Morin Mor, Johanna Dehnel, Efrat Lifshitz, Yossi Paltiel, Raphael D. Levine, Francoise Remacle
Version undefined posted 29 May 2020
Posted
May 29, 2020
10.26434/chemrxiv.12382436.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Diastereoselective Total Synthesis of (+)-Raputindole A: An Iridium- Catalyzed Cyclization Approach

, Authors: Ronaldo Pilli, Juliana Lira Luna Freire Regueira, Luiz Fernando Silva Jr.
Version undefined posted 29 May 2020
Posted
May 29, 2020
10.26434/chemrxiv.12384044.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Flow Cell for Operando X-Ray Photon-in-Photon-out Studies on Photo-Electrochemical Thin Film Devices

, Authors: Philipp Jäker, Dino Aegerter, Till Kyburz, Roman Staedler, Rea Fonjallaz, Blanka Detlefs, Dorota Koziej
Version undefined posted 29 May 2020
Posted
May 29, 2020
10.26434/chemrxiv.12382529.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Hybrid Alchemical Free Energy and Machine Learning Methodology for the Calculation of Absolute Hydration Free Energies of Small Molecules

, Authors: Jenke Scheen, Wilson Wu, Antonia S. J. S. Mey, Paolo Tosco, Mark Mackey, Julien Michel
Version undefined posted 29 May 2020
Posted
May 29, 2020
10.26434/chemrxiv.12380612.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Antibody-Inspired Affinity Measurements of Fluorescein-Linked Small Molecule Ligands

, Authors: Marco Catalano, Sebastian Oehler, Luca Prati, Nicholas Favalli, Gabriele Bassi, Jörg Scheuermann, Dario Neri
Version undefined posted 29 May 2020
Posted
May 29, 2020
10.26434/chemrxiv.12382580.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

On the Role of Entropy in the Stabilization of α-Helixes

, Authors: Adolfo Bastida, José Zúñiga, Alberto Requena, Beatriz Miguel, Javier Cerezo
Version undefined posted 29 May 2020
Posted
May 29, 2020
10.26434/chemrxiv.12383522.v1
 
Category: Energy
,
Working Paper
, Title:

Connecting Experimental Synthetic Variables with the Microstructure and Electronic Properties of Doped Ferroelectric Oxides Using High-Throughput Frameworks

, Authors: Jose J Plata, Antonio Marquez, Santiago Cuesta-López, Javier Fdez. Sanz
Version undefined posted 29 May 2020
Posted
May 29, 2020
10.26434/chemrxiv.12378140.v1
 
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