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Theoretical and Computational Chemistry

Working Paper

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

Xiang Gao, Farhad Ramezanghorbani, Olexandr Isayev, Justin Smith, Adrian Roitberg

Posted

May 04, 2020

10.26434/chemrxiv.12218294.v1

Catalysis

Working Paper

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

Alex Chew, Shengli Jiang, Weiqi Zhang, Victor Zavala, Reid Van Lehn

Posted

May 04, 2020

10.26434/chemrxiv.11299121.v2

Physical Chemistry

Working Paper

Geometry-Wave Potential Quantified and Unified Properties in General Chemistry

Zheng Tian

Posted

May 04, 2020

10.26434/chemrxiv.9759581.v7

Biological and Medicinal Chemistry

Working Paper

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

Dharmendra Kumar Maurya, Deepak Sharma

Posted

May 04, 2020

10.26434/chemrxiv.12110214.v2

Biological and Medicinal Chemistry

Working Paper

Shotgun Drug Repurposing Biotechnology to Tackle Epidemics and Pandemics

William Mangione, Zackary Falls, Thomas Melendy, Gaurav Chopra, Ram Samudrala

Posted

May 04, 2020

10.26434/chemrxiv.12045318.v2

Biological and Medicinal Chemistry

Working Paper

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

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

Posted

May 04, 2020

10.26434/chemrxiv.12227363.v1

Theoretical and Computational Chemistry

Working Paper

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

Shruti Koulgi, Vinod Jani, Mallikarjunachari Uppuladinne, Uddhavesh Sonavane, Asheet Kumar Nath, Hemant Darbari, Rajendra Joshi

Posted

May 04, 2020

10.26434/chemrxiv.12228831.v1

Materials Science

Working Paper

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

Marti Lopez, Francesc Vines, Michael Nolan, Frances Illas

Posted

May 04, 2020

10.26434/chemrxiv.12228992.v1

Physical Chemistry

Working Paper

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

Matthew Kroonblawd, Ryan Austin

Posted

May 04, 2020

10.26434/chemrxiv.12226946.v1

Theoretical and Computational Chemistry

Working Paper

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

Maryam Reisjalali, Jose Javier Burgos Marmol, Alessandro Troisi

Posted

May 04, 2020

10.26434/chemrxiv.12226859.v1

Analytical Chemistry

Working Paper

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

Dario Brambilla, Laura Sola, Marcella Chiari

Posted

May 04, 2020

10.26434/chemrxiv.12227255.v1

Theoretical and Computational Chemistry

Working Paper

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

Abdul Malik, Laurence A. Angel, Riccardo Spezia, William L. Hase

Posted

May 04, 2020

10.26434/chemrxiv.12227336.v1

Nanoscience

Working Paper

Single-Molecule Junction Origami

Chuanli Wu, Demetris Bates, Sara Sangtarash, Nicolò Ferri, Aidan Thomas, Simon Higgins, Craig M. Robertson, Richard Nichols, Hatef Sadeghi, Andrea Vezzoli

Posted

May 05, 2020

10.26434/chemrxiv.12229202.v1

Inorganic Chemistry

Working Paper

Synthesis and Electrochemical Properties of an Aluminum Hexafluorophosphate Electrolyte

Xiaoyu Wen, Jian Zhang, Hewei Luo, Charlene Tsay, Huanhuan Jiang, Ying-Hsuan Lin, Juchen Guo

Posted

May 05, 2020

10.26434/chemrxiv.12233513.v1

Organic Chemistry

Working Paper

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

Lucien Caspers, Julian Spils, Mattis Damrath, Enno Lork, Boris Nachtsheim

Posted

May 05, 2020

10.26434/chemrxiv.12234665.v1

Energy

Working Paper

Towards Reversible and Moisture Tolerant Aprotic Lithium-Air Batteries

Israel Temprano, Tao Liu, Enrico Petrucco, James H. J. Ellison, Gunwoo Kim, Erlendur Jónsson, Clare P. Grey

Posted

May 05, 2020

10.26434/chemrxiv.12221717.v1

Inorganic Chemistry

Working Paper

Towards Wireless Characterization of Solvated Ions with Uncoated Resonant Sensors

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

Posted

May 05, 2020

10.26434/chemrxiv.9595628.v2

Biological and Medicinal Chemistry

Working Paper

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

M. Sabry Abdel-Mottaleb, Yousra Abdel-Mottaleb

Posted

May 05, 2020

10.26434/chemrxiv.12234743.v1

Biological and Medicinal Chemistry

Working Paper

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

Randy Read

Posted

May 05, 2020

10.26434/chemrxiv.12120912.v2

Catalysis

Working Paper

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

Gaurav Kumar, Hannah Bossert, Daniel McDonald, Anargyros Chatzidmitriou, M. Alexander Ardagh, Yutong Pang, ChoongSze Lee, Michael Tsapatsis, Omar Abdelrahman, Paul Dauenhauer

Posted

May 05, 2020

10.26434/chemrxiv.11288885.v2

Theoretical and Computational Chemistry

Working Paper

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

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

Posted

May 05, 2020

10.26434/chemrxiv.12235181.v1

Organic Chemistry

Working Paper

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

Lucas S. Ryan, Jeni Gerberich, Uroob Haris, ralph mason, Alexander Lippert

Posted

May 05, 2020

10.26434/chemrxiv.12235361.v1

Inorganic Chemistry

Working Paper

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

Robson de Farias

Posted

May 05, 2020

10.26434/chemrxiv.12235400.v1

Organic Chemistry

Working Paper

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

Mohamed Fares, Xin Wu, Deepthi Ramesh, William Lewis, Paul Keller, Ethan Howe, Ricardo Pérez-Tomás, Philip Gale

Posted

May 05, 2020

10.26434/chemrxiv.12235880.v1

Organic Chemistry

Working Paper

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

Tyra Horngren, Mitchell S. Taylor, Milena Czyz, Anastasios Polyzos

Posted

May 05, 2020

10.26434/chemrxiv.12235928.v1

Biological and Medicinal Chemistry

Working Paper

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

Kazi Faizul Azim, Sheikh Rashel Ahmed, Anik Banik, Md. Mostafigur Rahman Khan, Anamika Deb

Posted

May 05, 2020

10.26434/chemrxiv.12235949.v1

Organic Chemistry

Working Paper

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

Hiroki Kato, Itsuki Musha, Masaaki Komatsuda, Kei Muto, Junichiro Yamaguchi

Posted

May 05, 2020

10.26434/chemrxiv.12234740.v1

Biological and Medicinal Chemistry

Working Paper

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

Sona Lyndem, Sharat Sarmah, Sourav Das, Atanu Singha Roy

Posted

May 05, 2020

10.26434/chemrxiv.12234728.v1

Physical Chemistry

Working Paper

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

Yury Vishnevskiy, Sebastian Blomeyer, Christian G. Reuter, Oleg A. Pimenov, Sergey A. Shlykov

Posted

May 06, 2020

10.26434/chemrxiv.12236942.v1

Polymer Science

Working Paper

Comparing Zwitterionic and PEG Exteriors of Polyelectrolyte Complex Micelles

Jeffrey Ting, Alexander Marras, Joseph Mitchell, Trinity Campagna, Matthew Tirrell

Posted

May 06, 2020

10.26434/chemrxiv.12237020.v1

Catalysis

Working Paper

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

Charlotte Coomber, Michael Porter, Abil Aliev, Peter Smith, Tom Sheppard

Posted

May 06, 2020

10.26434/chemrxiv.12235514.v1

Analytical Chemistry

Working Paper

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

Sathishkumar N, Bhushan Toley

Posted

May 06, 2020

10.26434/chemrxiv.12240338.v1

Materials Science

Working Paper

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

Dominik Göbel, Marius Friedrich, Enno Lork, Boris Nachtsheim

Posted

May 06, 2020

10.26434/chemrxiv.12238967.v1

Biological and Medicinal Chemistry

Working Paper

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

Maryam Hosseini, Wanqiu Chen, Charles Wang

Posted

May 06, 2020

10.26434/chemrxiv.12237995.v1

Organic Chemistry

Working Paper

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

Michael Abraham, Philipp Honegger

Posted

May 06, 2020

10.26434/chemrxiv.12241193.v1

Organic Chemistry

Working Paper

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

Stephanie Greed, Edward L. Briggs, Fahima Idiris, Andrew J. P. White, Ulrich Lücking, James Bull

Posted

May 06, 2020

10.26434/chemrxiv.12240746.v1

Inorganic Chemistry

Working Paper

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

Md Mhahabubur Rhaman, Mohammad Hasan, Zulfikhar A. Ali, Douglas Powell, Ritesh Tandon, Bryan Wong, Alamgir Hossain

Posted

May 06, 2020

10.26434/chemrxiv.12235973.v1

Analytical Chemistry

Working Paper

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

Dario Brambilla, Laura Sola, Elisa Chiodi, Natasa Zarovni, Diogo Fortunato, Mattia Criscuoli, Vincenza Dolo, Ilaria Giusti, Valentina Murdica, Riccardo Vago, Marcella Chiari

Posted

May 06, 2020

10.26434/chemrxiv.12234683.v1

Physical Chemistry

Working Paper

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

Jiapeng Liu, Ting Hei Wan, Francesco Ciucci

Posted

May 06, 2020

10.26434/chemrxiv.12152529.v2

Theoretical and Computational Chemistry

Working Paper

Stereoretention in Styrene Heterodimerisation Promoted by One-Electron Oxidants

Xinglong Zhang, Robert Paton

Posted

May 06, 2020

10.26434/chemrxiv.12234416.v2

Theoretical and Computational Chemistry

Working Paper

On the Accurate Description of Photoionization Dynamical Parameters

Torsha Moitra, Aurora Ponzi, Henrik Koch, Sonia Coriani, Piero Decleva

Posted

May 06, 2020

10.26434/chemrxiv.12249755.v1

Theoretical and Computational Chemistry

Working Paper

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

Anthony Wang, Ryan Murdock, Steven Kauwe, Anton Oliynyk, Aleksander Gurlo, Jakoah Brgoch, Kristin Persson, Taylor Sparks

Posted

May 06, 2020

10.26434/chemrxiv.12249752.v1

Biological and Medicinal Chemistry

Working Paper

Text and Network-Mining for COVID-19 Intervention Studies

Aditya Rao, VG Saipradeep, Thomas Joseph, Sujatha Kotte, Naveen Sivadasan, Rajgopal Srinivasan

Posted

May 06, 2020

10.26434/chemrxiv.12234564.v2

Theoretical and Computational Chemistry

Working Paper

The intermolecular anthracene-transfer in a regiospecific antipodal C60 difunctionalization

Radu Talmazan, Klaus R. Liedl, Bernhard Kräutler, Maren Podewitz

Posted

May 06, 2020

10.26434/chemrxiv.11968743.v3

Theoretical and Computational Chemistry

Working Paper

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

Chuanding Dong, Stefan Schumacher

Posted

May 06, 2020

10.26434/chemrxiv.12245537.v1

Catalysis

Working Paper

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

Raul Flores, Christopher Paolucci, Kirsten Winther, Ankit Jain, Jose Antonio Garrido Torres, Muratahan Aykol, Joseph H. Montoya, Jens Kehlet Nørskov, Michal Bajdich, Thomas Bligaard

Posted

May 06, 2020

10.26434/chemrxiv.12245648.v1

Theoretical and Computational Chemistry

Working Paper

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

Zachary Glick, Derek Metcalf, Alexios Koutsoukas, Steven Spronk, Daniel Cheney, David Sherrill

Posted

May 06, 2020

10.26434/chemrxiv.12246020.v1

Catalysis

Working Paper

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

Ammar Al-Shameri, Sebastian Willot, Caroline Paul, Frank Hollmann, Lars Lauterbach

Posted

May 06, 2020

10.26434/chemrxiv.12249263.v1

Biological and Medicinal Chemistry

Working Paper

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

Marat Korsik, Edwin Tse, David Smith, William Lewis, Peter J. Rutledge, Matthew Todd

Posted

May 06, 2020

10.26434/chemrxiv.12212927.v1

Materials Science

Working Paper

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

Barbara Souza, Jin-Chong Tan

Posted

May 06, 2020

10.26434/chemrxiv.12249092.v1

Inorganic Chemistry

Working Paper

Effect of Solvent Quality on the Phase Behavior of Polyelectrolyte Complexes

Lu Li, Artem M. Rumyantsev, Samanvaya Srivastava, Siqi Meng, Juan de Pablo, Matthew Tirrell

Posted

May 06, 2020

10.26434/chemrxiv.12248786.v1

Physical Chemistry

Working Paper

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

Zheng Tian

Posted

May 06, 2020

10.26434/chemrxiv.11495811.v7

Biological and Medicinal Chemistry

Working Paper

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

Sherin D R, Thanathu Krishnan Manojkumar, R. Prakash Chandran, Sobha V Nair

Posted

May 07, 2020

10.26434/chemrxiv.12241166.v1

Analytical Chemistry

Working Paper

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

Benjamin D. Grant, Caitlin E. Anderson, John R Williford, Luis F. Alonzo, Veronika A. Glukhova, David S. Boyle, Bernhard H. Weigl, Kevin P Nichols

Posted

May 07, 2020

10.26434/chemrxiv.12250142.v1

Biological and Medicinal Chemistry

Working Paper

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

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

Posted

May 07, 2020

10.26434/chemrxiv.12251171.v1

Physical Chemistry

Working Paper

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

Attila Tajti, Péter Szalay, Roman V. Kochanov, Vladimir G. Tyuterev

Posted

May 07, 2020

10.26434/chemrxiv.12251138.v1

Theoretical and Computational Chemistry

Working Paper

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

Karun Kumar Rao, Yan Yao, Lars Grabow

Posted

May 07, 2020

10.26434/chemrxiv.12250403.v1

Biological and Medicinal Chemistry

Working Paper

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

Dennis C. Copertino Jr., Bruno Lima, Rodrigo Duarte, Timothy Wilkin, Roy Gulick, Miguel de Mulder Rougvie, Douglas Nixon

Posted

May 07, 2020

10.26434/chemrxiv.12250199.v1

Theoretical and Computational Chemistry

Working Paper

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

Pratibha Preeti Maurya

Posted

May 07, 2020

10.26434/chemrxiv.12241634.v1

Biological and Medicinal Chemistry

Working Paper

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

Sourav Das, Atanu Singha Roy

Posted

May 07, 2020

10.26434/chemrxiv.12245270.v1

Analytical Chemistry

Working Paper

Systems Microbiology and Engineering of Aerobic-Anaerobic Ammonium Oxidation

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

Posted

May 07, 2020

10.26434/chemrxiv.12243077.v1

Materials Science

Working Paper

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

Bryan Voigt, William Moore, Moumita Maiti, Jeff Walter, Bhaskar Das, Michael Manno, Chris Leighton, Eray Aydil

Posted

May 07, 2020

10.26434/chemrxiv.12241748.v1

Catalysis

Working Paper

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

Kousuke Ebisawa, Kana Izumi, Yuka Ooka, Hiroaki Kato, Sayori Kanazawa, Sayura Komatsu, Eriko Nishi, Hiroki Shigehisa

Posted

May 07, 2020

10.26434/chemrxiv.9981395.v2

Inorganic Chemistry

Working Paper

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

María Camarasa-Gómez, Daniel Hernangómez-Pérez, Michael S. Inkpen, Giacomo Lovat, E-Dean Fung, Xavier Roy, Latha Venkataraman, Ferdinand Evers

Posted

May 07, 2020

10.26434/chemrxiv.12252059.v1

Theoretical and Computational Chemistry

Working Paper

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

Lewis Mervin, Avid M. Afzal, Ola Engkvist, Andreas Bender

Posted

May 07, 2020

10.26434/chemrxiv.11526132.v2

Theoretical and Computational Chemistry

Working Paper

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

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

Posted

May 07, 2020

10.26434/chemrxiv.12250046.v1

Biological and Medicinal Chemistry

Working Paper

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

Karen Sargsyan, Chien-Chu Lin, Ting Chen, Cédric Grauffel, Yi-Ping Chen, Wei-Zeng Yang, Hanna S. Yuan, Carmay Lim

Posted

May 07, 2020

10.26434/chemrxiv.12179037.v2

Agriculture and Food Chemistry

Working Paper

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

Ian Mallov, Fiona Jeeva, Chris Caputo

Posted

May 07, 2020

10.26434/chemrxiv.12252323.v1

Physical Chemistry

Working Paper

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

Gabriel da Silva

Posted

May 07, 2020

10.26434/chemrxiv.12229122.v2

Inorganic Chemistry

Working Paper

Understanding the Diversity of the Metal-Organic Framework Ecosystem

Seyed Mohamad Moosavi, Aditya Nandy, Kevin Maik Jablonka, Daniele Ongari, Jon Paul Janet, Peter G. Boyd, Yongjin Lee, Berend Smit, Heather Kulik

Posted

May 07, 2020

10.26434/chemrxiv.12251186.v1

Catalysis

Working Paper

Machine Learning Models Correct Systematic Errors in Alchemical Perturbation Density Functional Theory Applications to Catalysis

Charles D. Griego, Lingyan Zhao, Karthikeyan Saravanan, John Keith

Posted

May 07, 2020

10.26434/chemrxiv.12251462.v1

Organic Chemistry

Working Paper

Electron Acceptors Based on Cyclopentannulated Anthanthrenes

Yachu Du, Hope Lovell, Frédéric Lirette, Jean-François Morin, Kyle Plunkett

Posted

May 07, 2020

10.26434/chemrxiv.12252224.v1

Biological and Medicinal Chemistry

Working Paper

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

Avijit Sardar, Aritraa Lahiri, Amirul Islam Mallick, Pradip Kumar Tarafdar

Posted

May 07, 2020

10.26434/chemrxiv.12249737.v1

Nanoscience

Working Paper

Illuminating the Surface Corona of Biogenic Silver Nanoparticles

Sunil Rajput, Mark McDermott

Posted

May 07, 2020

10.26434/chemrxiv.12249836.v1

Materials Science

Working Paper

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

Matthias Golomb, Joaquín Calbo, Jessica K. Bristow, Aron Walsh

Posted

May 07, 2020

10.26434/chemrxiv.12213275.v1

Physical Chemistry

Working Paper

Insights in Magnetodynamics from a Simple Two-Level Model

Stanislav Avdoshenko, Rajyavardhan Ray

Posted

May 07, 2020

10.26434/chemrxiv.12246194.v1

Inorganic Chemistry

Working Paper

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

Nereida Hidalgo, Juan Jose Moreno, Marina Pérez-Jiménez, Celia Maya, Joaquin López-Serrano, Jesus Campos

Posted

May 08, 2020

10.26434/chemrxiv.11908503.v2

Agriculture and Food Chemistry

Working Paper

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

Chaturi M. Senanayake, Harsha Hapugaswatta, Gangi Samarawickrama, Nimanthi Jayathilaka, Kapila Seneviratne

Posted

May 08, 2020

10.26434/chemrxiv.12251519.v1

Earth, Space, and Environmental Chemistry

Working Paper

Impacts of Modifiable Factors on Ambient Air Pollution: A Case Study of COVID-19 Shutdowns

Rebecca Tanzer-Gruener, Jiayu Li, s. rose eilenberg, Allen Robinson, Albert Presto

Posted

May 08, 2020

10.26434/chemrxiv.12237182.v1

Catalysis

Working Paper

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

Yang Bai, Keita Nakagawa, Alexander Cowan, Catherine Aitchison, Yuichi Yamaguchi, Martijn Zwijnenburg, Akihiko Kudo, Seb Sprick, Andrew I. Cooper

Posted

May 08, 2020

10.26434/chemrxiv.12252317.v1

Energy

Working Paper

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

Richard May, Yumin Zhang, Steven R. Denny, Venkatasubramanian Viswanathan, Lauren Marbella

Posted

May 08, 2020

10.26434/chemrxiv.12250007.v2

Catalysis

Working Paper

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

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

Posted

May 08, 2020

10.26434/chemrxiv.12264083.v1

Biological and Medicinal Chemistry

Working Paper

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

Brady Garabato, Federico Falchi, Andrea Cavalli

Posted

May 08, 2020

10.26434/chemrxiv.12264503.v1

Catalysis

Working Paper

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

Ben A Johnson, Sascha Ott

Posted

May 08, 2020

10.26434/chemrxiv.12264110.v1

Theoretical and Computational Chemistry

Working Paper

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

Paul Clabaut, Ruben Staub, Joachim Galiana, Elise Antonetti, Stephan Steinmann

Posted

May 08, 2020

10.26434/chemrxiv.12263117.v1

Catalysis

Working Paper

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

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10.26434/chemrxiv.12263837.v1

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Theoretical and Computational Chemistry

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Kiel Williams, Lucas K. Wagner, Claudio Cazorla, Tim Gould

Posted

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Suman Chakravarti

Posted

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Erin Sullivan, Steven Saric, Daniel Neumark

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Minjia Hu, Erik Luber, Jillian Buriak

Posted

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10.26434/chemrxiv.12268325.v1

Inorganic Chemistry

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Posted

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10.26434/chemrxiv.12268622.v1

Theoretical and Computational Chemistry

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Theoretical and Computational Chemistry

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Posted

May 11, 2020

10.26434/chemrxiv.12249458.v1

Biological and Medicinal Chemistry

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Dr. Seema Mishra

Posted

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Inorganic Chemistry

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Posted

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Materials Science

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Posted

May 11, 2020

10.26434/chemrxiv.12271847.v1

Biological and Medicinal Chemistry

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Polymer Science

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10.26434/chemrxiv.12253052.v1

Catalysis

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Posted

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10.26434/chemrxiv.12252041.v1

Biological and Medicinal Chemistry

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Posted

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10.26434/chemrxiv.12252965.v1

Materials Science

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Posted

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10.26434/chemrxiv.12271874.v1

Biological and Medicinal Chemistry

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Posted

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Materials Science

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Catalysis

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Posted

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Materials Science

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Posted

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Physical Chemistry

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Posted

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Polymer Science

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Posted

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10.26434/chemrxiv.12264308.v2

Biological and Medicinal Chemistry

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Posted

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Theoretical and Computational Chemistry

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Posted

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Physical Chemistry

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Posted

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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Biological and Medicinal Chemistry

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Posted

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Physical Chemistry

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Physical Chemistry

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Biological and Medicinal Chemistry

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Physical Chemistry

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Theoretical and Computational Chemistry

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Biological and Medicinal Chemistry

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Biological and Medicinal Chemistry

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Biological and Medicinal Chemistry

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10.26434/chemrxiv.12275705.v1

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Physical Chemistry

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Theoretical and Computational Chemistry

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Analytical Chemistry

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Energy

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Biological and Medicinal Chemistry

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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Polymer Science

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Catalysis

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Posted

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Biological and Medicinal Chemistry

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Organic Chemistry

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Posted

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Theoretical and Computational Chemistry

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Posted

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Analytical Chemistry

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Analytical Chemistry

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Posted

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Organic Chemistry

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Aidan Kerckhoffs, Matthew Langton

Posted

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Catalysis

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Materials Science

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Posted

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Physical Chemistry

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Andrew J. Farrell, Mario González Jiménez, Gopakumar Ramakrishnan, Klaas Wynne

Posted

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Physical Chemistry

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Spencer Wallentine, Savini Bandaranayake, Somnath Biswas, L. Robert Baker

Posted

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Physical Chemistry

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Posted

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Analytical Chemistry

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Biological and Medicinal Chemistry

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Analytical Chemistry

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Energy

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Markus Millinger, Philip Tafarte, Matthias Jordan, Alena Hahn, Kathleen Meisel, Daniela Thrän

Posted

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Organic Chemistry

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Catalysis

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Catalysis

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Yukun Cheng, Channing Klein, Ian Tonks

Posted

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Catalysis

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Theoretical and Computational Chemistry

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Theoretical and Computational Chemistry

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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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

Ryosuke Shibukawa, Shoichi Ishida, Kazuki Yoshizoe, Kunihiro Wasa, Kiyosei Takasu, Yasushi Okuno, Kei Terayama, Koji Tsuda

Posted

May 14, 2020

10.26434/chemrxiv.12295976.v1

Analytical Chemistry

Working Paper

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

lingpeng zhan, xi huang, jinjuan xue, huihui liu, caiqiao xiong, jiyun wang, zongxiu nie

Posted

May 14, 2020

10.26434/chemrxiv.12228383.v2

Biological and Medicinal Chemistry

Working Paper

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

Sylvestre P. J. T. Bachollet, Cyril Addi, Jean-Maurice Mallet, Blaise Dumat

Posted

May 14, 2020

10.26434/chemrxiv.12292865.v1

Biological and Medicinal Chemistry

Working Paper

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

Vaishali Chandel, Prem Prakash Sharma, Sibin Raj, Brijesh Rathi, Dhruv Kumar

Posted

May 14, 2020

10.26434/chemrxiv.12292514.v1

Theoretical and Computational Chemistry

Working Paper

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

Jacob Townsend, Cassie Putman Micucci, John H. Hymel, Vasileios Maroulas, Konstantinos Vogiatzis

Posted

May 14, 2020

10.26434/chemrxiv.10263293.v2

Biological and Medicinal Chemistry

Working Paper

Scaffold Diversity for Enhanced Activity of Glycosylated Inhibitors of Fungal Adhesion

Tobias Krämer, kevin kavanagh, Trinidad Velasco-Torrijos, Harlei Martin, Tara Somers, Fred Pfeiffer, Ryan Robson, Mathew Dwyer

Posted

May 14, 2020

10.26434/chemrxiv.12295514.v1

Materials Science

Working Paper

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

Maria de Lourdes Gonzalez-Juarez, Eduado Flores, Marisol Martin-Gonzalez, Iris Nandhakumar, Darren Bradshaw

Posted

May 14, 2020

10.26434/chemrxiv.12295511.v1

Biological and Medicinal Chemistry

Working Paper

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

Anatoly Chernyshev

Posted

May 14, 2020

10.26434/chemrxiv.12286421.v1

Theoretical and Computational Chemistry

Working Paper

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

Ali Raza, Arni Sturluson, Cory Simon, Xiaoli Fern

Posted

May 14, 2020

10.26434/chemrxiv.12298487.v1

Theoretical and Computational Chemistry

Working Paper

Unsupervised Attention-Guided Atom-Mapping

Philippe Schwaller, Benjamin Hoover, Jean-Louis Reymond, Hendrik Strobelt, Teodoro Laino

Posted

May 14, 2020

10.26434/chemrxiv.12298559.v1

Biological and Medicinal Chemistry

Working Paper

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

Gayatri Gurjar

Posted

May 14, 2020

10.26434/chemrxiv.12277046.v1

Nanoscience

Working Paper

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

Mehvesh Hameed, Seema Panicker, Sallam Hasan Abdallah, Amir A. Khan, Changseok Han, Mohamed Chehimi, Ahmed A. Mohamed

Posted

May 15, 2020

10.26434/chemrxiv.12296261.v1

Inorganic Chemistry

Working Paper

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

Paulo F M de Oliveira, Adam Michalchuk, Ana de Oliveira Guilherme Buzanich, Ralf Bienert, Roberto M. Torresi, Pedro H. C. Camargo, Franziska Emmerling

Posted

May 15, 2020

10.26434/chemrxiv.12290756.v1

Theoretical and Computational Chemistry

Working Paper

Simulation of Excitation by Sunlight in Mixed Quantum-Classical Dynamics

Mario Barbatti

Posted

May 15, 2020

10.26434/chemrxiv.12221477.v2

Theoretical and Computational Chemistry

Working Paper

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

Tim Zuehlsdorff, Hanbo Hong, Liang Shi, Christine Isborn

Posted

May 15, 2020

10.26434/chemrxiv.12302018.v1

Biological and Medicinal Chemistry

Working Paper

Reaction Landscape and Bioconjugation Profile of Tyrosinase Generated Quinones

Patrick Holder, Adel M. ElSohly

Posted

May 15, 2020

10.26434/chemrxiv.12292544.v1

Energy

Working Paper

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

Adlai Katzenberg, Debdyuti Mukherjee, Peter J. Dudenas, Yoshiyuki Okamoto, Ahmet Kusoglu, Miguel Modestino

Posted

May 15, 2020

10.26434/chemrxiv.12302693.v1

Organic Chemistry

Working Paper

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

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

Posted

May 15, 2020

10.26434/chemrxiv.12307439.v1

Organic Chemistry

Working Paper

Controlled Diffusion of Photoswitchable Receptors by Binding Antielectrostatic Phosphate Oligomers

Thomas MacDonald, Ben L. Feringa, William S. Price, Sander J. Wezenberg, Jonathon Beves

Posted

May 15, 2020

10.26434/chemrxiv.12298919.v1

Nanoscience

Working Paper

Selecting Machine Learning Models for Metallic Nanoparticles

Amanda Barnard, George Opletal

Posted

May 15, 2020

10.26434/chemrxiv.12300032.v1

Biological and Medicinal Chemistry

Working Paper

Electroceutical Fabric Lowers Zeta Potential and Eradicates Coronavirus Infectivity upon Contact

Abhishek Sen, Dolly Khona, Subhadip Ghatak, Vinoj Gopalakrishnan, Kenneth Cornetta, Sashwati Roy, Savita Khanna, Chandan Sen

Posted

May 15, 2020

10.26434/chemrxiv.12307214.v1

Biological and Medicinal Chemistry

Working Paper

A Translatable Subunit Nanovaccine for COVID-19

Lixin Liu, Zhijia Liu, Haolin Chen, Hong Liu, Qiang Gao, Feng Cong, Guangxia Gao, Yongming Chen

Posted

May 15, 2020

10.26434/chemrxiv.12301157.v1

Nanoscience

Working Paper

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

Rituja Patil, Stephen House, Aayush Mantri, Judith C. Yang, James McKone

Posted

May 15, 2020

10.26434/chemrxiv.12279116.v2

Earth, Space, and Environmental Chemistry

Working Paper

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

James A. Clark, Yuhang Yang, Nathanael C. Ramos, Michael C. Dodd, Hugh W. Hillhouse

Posted

May 15, 2020

10.26434/chemrxiv.12127818.v2

Materials Science

Working Paper

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

Beatriz Robles-Hernández, Michelina Soccio, Iker Castrillo, Giulia Guidotti, Nadia Lotti, Angel Alegria, Daniel E Martínez-Tong

Posted

May 15, 2020

10.26434/chemrxiv.12309755.v1

Theoretical and Computational Chemistry

Working Paper

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

Jianfeng Yu, Shengxi Shao, Bin Liu, Zhihao Wang, Yi-Zhou Jiang, Yunqing Li, Feng Chen, Bing Liu

Posted

May 15, 2020

10.26434/chemrxiv.12307592.v1

Chemical Engineering and Industrial Chemistry

Working Paper

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

Arturo Neissen Manzano Martinez, A. Sander Haase, Melissa Assirelli, John van der Schaaf

Posted

May 15, 2020

10.26434/chemrxiv.12307217.v2

Biological and Medicinal Chemistry

Working Paper

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

Kunchur Guruprasad

Posted

May 15, 2020

10.26434/chemrxiv.12300860.v1

Organic Chemistry

Working Paper

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

Carrow Wells, David Drewry, Julie E. Pickett, Alison D. Axtman

Posted

May 18, 2020

10.26434/chemrxiv.12296180.v2

Theoretical and Computational Chemistry

Working Paper

Generating Transition States of Isomerization Reactions with Deep Learning

Lagnajit Pattanaik, John Ingraham, Colin Grambow, William H. Green

Posted

May 18, 2020

10.26434/chemrxiv.12302084.v2

Biological and Medicinal Chemistry

Working Paper

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

Sohini Chakraborti, Sneha Bheemireddy, Narayanaswamy Srinivasan

Posted

May 18, 2020

10.26434/chemrxiv.12057846.v2

Theoretical and Computational Chemistry

Working Paper

Neuraldecipher - Reverse-Engineering ECFP Fingerprints to Their Molecular Structures

Tuan Le, Robin Winter, Frank Noé, Djork-Arné Clevert

Posted

May 18, 2020

10.26434/chemrxiv.12286727.v2

Analytical Chemistry

Working Paper

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

Feifei Jia, Jie Wang, Yanyan Zhang, Qun Luo, Luyu Qi, Yinzhu Hou, Jun Du, Yao Zhao, Fuyi Wang

Posted

May 18, 2020

10.26434/chemrxiv.12046125.v2

Theoretical and Computational Chemistry

Working Paper

Assessing Conformer Energies using Electronic Structure and Machine Learning Methods

Dakota Folmsbee, Geoffrey Hutchison

Posted

May 18, 2020

10.26434/chemrxiv.11920914.v2

Theoretical and Computational Chemistry

Working Paper

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

Claudio Cavasotto, Juan Di Filippo

Posted

May 18, 2020

10.26434/chemrxiv.12110199.v2

Analytical Chemistry

Working Paper

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

Robert Winkler, Ignacio Rosas-Román

Posted

May 18, 2020

10.26434/chemrxiv.12312251.v1

Theoretical and Computational Chemistry

Working Paper

Deep Learning Enabled Inorganic Material Generator

Yashaswi Pathak, Karandeep Singh Juneja, Girish Varma, Masahiro Ehara, U. Deva Priyakumar

Posted

May 18, 2020

10.26434/chemrxiv.12312260.v1

Physical Chemistry

Working Paper

Time-Resolved Structural Dynamics of Organic Mixed Ionic Electronic Conductors

Bryan D. Paulsen, Ruiheng Wu, Christopher Takacs, Hans-Georg Steinrück, Joseph Strzalka, Qingteng Zhang, Michael Toney, Jonathan Rivnay

Posted

May 18, 2020

10.26434/chemrxiv.12312299.v1

Organic Chemistry

Working Paper

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

Satyam Singh, Avinash Sonawane, Sushabhan Sadhukhan

Posted

May 18, 2020

10.26434/chemrxiv.12312263.v1

Theoretical and Computational Chemistry

Working Paper

A Quantum-Inspired Approach to De-Novo Drug Design

David Snelling, Ganesh Shahane, William Shipman, Alexander Balaeff, Mark Pearce, Shahar Keinan

Posted

May 18, 2020

10.26434/chemrxiv.12229232.v2

Biological and Medicinal Chemistry

Working Paper

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

David Huggins

Posted

May 18, 2020

10.26434/chemrxiv.12315449.v1

Polymer Science

Working Paper

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

kegang Liu, xueya wang, Xiaochun Li-Blatter, Marc P. Wolf, Patrick Hunziker

Posted

May 18, 2020

10.26434/chemrxiv.12311369.v1

Biological and Medicinal Chemistry

Working Paper

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

Guangfeng Zhou, Lance Stewart, Gabriella Reggiano, Frank DiMaio

Posted

May 18, 2020

10.26434/chemrxiv.12315437.v1

Organic Chemistry

Working Paper

Stereoselective Synthesis of Allele-Specific BET Inhibitors

Adam Bond, Andrea Testa, Alessio Ciulli

Posted

May 18, 2020

10.26434/chemrxiv.12317354.v1

Energy

Working Paper

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

Hunter O. Ford, Emily Doyle, Peng He, William C. Boggess, Jennifer Schaefer

Posted

May 18, 2020

10.26434/chemrxiv.12317426.v1

Catalysis

Working Paper

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

Liangyong Mei, Jose M Veleta, thomas Gianetti

Posted

May 18, 2020

10.26434/chemrxiv.12316154.v1

Physical Chemistry

Working Paper

Shermo: A General Code for Calculating Molecular Thermochemistry Properties

Tian Lu, qinxue chen

Posted

May 18, 2020

10.26434/chemrxiv.12278801.v1

Theoretical and Computational Chemistry

Working Paper

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

Zheng Cheng, Zhao Dongbo, Jing Ma, Wei Li, Shuhua Li

Posted

May 18, 2020

10.26434/chemrxiv.12317174.v1

Biological and Medicinal Chemistry

Working Paper

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

Abhithaj J, Dileep Francis, Sharanya C.S, arun kumar, Sadasivan C, Jayadevi Variyar

Posted

May 18, 2020

10.26434/chemrxiv.12317213.v1

Theoretical and Computational Chemistry

Working Paper

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

Rituparno Chowdhury, Venkata Sai Sreyas Adury, Amal Vijay, Reman K. Singh, Arnab Mukherjee

Posted

May 18, 2020

10.26434/chemrxiv.12318311.v1

Theoretical and Computational Chemistry

Working Paper

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

Wujie Wang, Tzuhsiung Yang, William Harris, Rafael Gomez-Bombarelli

Posted

May 18, 2020

10.26434/chemrxiv.12317465.v1

Biological and Medicinal Chemistry

Working Paper

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

Ying Liu, Changhan Lee, Fengyang Li, Janja Trček, Heike Bähre, Rey-Ting Guo, Chun-Chi Chen, Alexey Chernobrovkin, Roman Zubarev, Ute Romling

Posted

May 18, 2020

10.26434/chemrxiv.12317480.v1

Organic Chemistry

Working Paper

Asymmetric Total Synthesis of C9’-epi-Sinefungin

Ludovic Decultot, Rocco L. Policarpo, Brandon Wright, Danny Huang, Matthew Shair

Posted

May 19, 2020

10.26434/chemrxiv.12318797.v1

Inorganic Chemistry

Working Paper

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

Hui YANG, Christopher Savory, Benjamin Morgan, David Scanlon, Jonathan Skelton, Aron Walsh

Posted

May 19, 2020

10.26434/chemrxiv.12320033.v1

Biological and Medicinal Chemistry

Working Paper

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

Nathan Renier, Olivia Reinaud, Ivan Jabin, Hennie Valkenier

Posted

May 19, 2020

10.26434/chemrxiv.12206144.v3

Biological and Medicinal Chemistry

Working Paper

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

Alisha Khandelwal, Tripti Sharma

Posted

May 19, 2020

10.26434/chemrxiv.12320273.v1

Analytical Chemistry

Working Paper

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

Alan O'Riordan, Ian Seymour, Aidan Murphy, Ivan O'Connell

Posted

May 19, 2020

10.26434/chemrxiv.12320291.v1

Analytical Chemistry

Working Paper

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

Chenchen LIU, Xiuxia Wang, Junkai Liu, Qiang Yue, Jacky W. Y. Lam, Liang Luo, Ben Zhong Tang

Posted

May 19, 2020

10.26434/chemrxiv.12320504.v1

Materials Science

Working Paper

Atomic Layer Deposition of CeOx Nanoclusters on TiO2

Ji Liu, Saeed Saedy, Rakshita Verma, J. Ruud van Ommen, Michael Nolan

Posted

May 19, 2020

10.26434/chemrxiv.12320855.v1

Biological and Medicinal Chemistry

Working Paper

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

Dr. Priyanka Saha, Ranabir Majumder, sourabrata chakraborty, Amit Kumar Srivastava, Mahitosh Mandal, Siddik Sarkar

Posted

May 19, 2020

10.26434/chemrxiv.12320567.v1

Inorganic Chemistry

Working Paper

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

Amy Guan, Ivy Liang, Christopher Zhou, Thomas Cundari

Posted

May 19, 2020

10.26434/chemrxiv.12323726.v1

Organometallic Chemistry

Working Paper

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

Matthew Stout, Brian Skelton, Alexandre N. Sobolev, Paolo Raiteri, Massimiliano Massi, Peter Simpson

Posted

May 19, 2020

10.26434/chemrxiv.12324875.v1

Inorganic Chemistry

Working Paper

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

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

Posted

May 19, 2020

10.26434/chemrxiv.12326165.v1

Biological and Medicinal Chemistry

Working Paper

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

abdirahman elmi, S. al jawad sayem, Mohamed Ahmed, fatouma mohamed

Posted

May 19, 2020

10.26434/chemrxiv.12325844.v1

Catalysis

Working Paper

Migratory Reductive Cross-Coupling via Dual Nickel Metathesis

Yuqiang Li, Binzhi Zhao, Long Peng, Guoyin Yin

Posted

May 19, 2020

10.26434/chemrxiv.12318398.v1

Inorganic Chemistry

Working Paper

Core and Double Bond Functionalization of Cyclopentadithiophene- Phosphaalkenes

Jordann A.L. Wells, Muhammad Anwar Shameem, Arvind Kumar Gupta, Andreas Orthaber

Posted

May 19, 2020

10.26434/chemrxiv.12318764.v1

Energy

Working Paper

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

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

Posted

May 19, 2020

10.26434/chemrxiv.12318806.v1

Inorganic Chemistry

Working Paper

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

Warda Rahim, Jonathan Skelton, Christopher Savory, Ivana Radosavljevic Evans, John S. O. Evans, Aron Walsh, David Scanlon

Posted

May 19, 2020

10.26434/chemrxiv.12318752.v1

Analytical Chemistry

Working Paper

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

Boone Prentice, Daniel Ryan, Kerri Grove, D. Shannon Cornett, Richard Caprioli, Jeffrey Spraggins

Posted

May 19, 2020

10.26434/chemrxiv.12318926.v1

Inorganic Chemistry

Working Paper

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

Jiajun Wang, Jigneshkumar Dahyabhai Prajapati, Ulrich Kleinekathöfer, Mathias Winterhalter

Posted

May 19, 2020

10.26434/chemrxiv.12319307.v1

Inorganic Chemistry

Working Paper

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

Tu Nguyen

Posted

May 19, 2020

10.26434/chemrxiv.12317546.v1

Materials Science

Working Paper

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

Habib Gholipour-Ranjbar, Hong Fang, Jintong Guan, D`Angelo Peters, Audra Seifert, Puru Jena, Julia Laskin

Posted

May 19, 2020

10.26434/chemrxiv.12319067.v1

Theoretical and Computational Chemistry

Working Paper

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

Henry S. Rzepa

Posted

May 19, 2020

10.26434/chemrxiv.12237980.v2

Analytical Chemistry

Working Paper

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

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

Posted

May 19, 2020

10.26434/chemrxiv.12301457.v1

Materials Science

Working Paper

AIE Stereoisomers with Huge Differences in Luminescence Behavior and Biomedical Activity

Xuewen He, Ryan Tsz Kin Kwok, Jacky W. Y. Lam, Ben Zhong Tang

Posted

May 20, 2020

10.26434/chemrxiv.12320024.v1

Theoretical and Computational Chemistry

Working Paper

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

Janmejaya Rout, Bikash Chandra Swain, Umakanta Tripathy

Posted

May 20, 2020

10.26434/chemrxiv.12323615.v1

Polymer Science

Working Paper

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

Guido Creusen, Cecilia Oluwadunsin Akintayo, Katja Schumann, Andreas Walther

Posted

May 20, 2020

10.26434/chemrxiv.12327569.v1

Biological and Medicinal Chemistry

Working Paper

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

Sharanya CS, arun kumar, Abhithaj J, Sabu A, Haridas Madathilkovilakathu

Posted

May 20, 2020

10.26434/chemrxiv.12324980.v1

Biological and Medicinal Chemistry

Working Paper

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

Zhihao Wang, Chi Xu, Bing Liu, Nan Qiao

Posted

May 20, 2020

10.26434/chemrxiv.12326399.v1

Analytical Chemistry

Working Paper

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

Teena Rajan, Tania Read, Aya Abdalla, Bhavik Patel, Julie Macpherson

Posted

May 20, 2020

10.26434/chemrxiv.12326432.v1

Analytical Chemistry

Working Paper

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

Sergey Kucheryavskiy, Sergei Zhilin, Oxana Ye. Rodionova, Alexey L. Pomerantsev

Posted

May 20, 2020

10.26434/chemrxiv.12327803.v1

Theoretical and Computational Chemistry

Working Paper

Exploring Protocols to Build Reservoirs to Accelerate Replica Exchange MD Simulations

koushik kasavajhala, kenneth lam, Carlos Simmerling

Posted

May 20, 2020

10.26434/chemrxiv.12328007.v1

Biological and Medicinal Chemistry

Working Paper

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

Richard Killick, Clive Ballard, Patrick Doherty, Gareth Williams

Posted

May 20, 2020

10.26434/chemrxiv.12327554.v1

Physical Chemistry

Working Paper

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

Samer Gozem, Robert Seidel, Uwe Hergenhahn, Evgeny Lugovoy, Bernd Abel, Bernd Winter, Anna I. Krylov, Stephen E. Bradforth

Posted

May 20, 2020

10.26434/chemrxiv.12041904.v2

Theoretical and Computational Chemistry

Working Paper

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

Prasanth Babu Ganta, Oliver Kühn, Ashour A. Ahmed

Posted

May 20, 2020

10.26434/chemrxiv.11378583.v2

Biological and Medicinal Chemistry

Working Paper

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

Gaurav Joshi, Ramarao Poduri

Posted

May 20, 2020

10.26434/chemrxiv.12198966.v2

Physical Chemistry

Working Paper

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

Yury Vishnevskiy, Sebastian Blomeyer, Christian G. Reuter

Posted

May 20, 2020

10.26434/chemrxiv.12330923.v1

Biological and Medicinal Chemistry

Working Paper

Prediction of Drug Metabolites Using Neural Machine Translation

Eleni Litsa, Payel Das, Lydia Kavraki

Posted

May 20, 2020

10.26434/chemrxiv.12331025.v1

Biological and Medicinal Chemistry

Working Paper

A CNS-Targeting Prodrug Strategy for Nuclear Receptor Modulators

Skylar Ferrara, Thomas Scanlan

Posted

May 20, 2020

10.26434/chemrxiv.12331301.v1

Biological and Medicinal Chemistry

Working Paper

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

Nihar Jena

Posted

May 20, 2020

10.26434/chemrxiv.12330599.v1

Energy

Working Paper

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

Sangwon Lee, Baekjun Kim, Jihan Kim

Posted

May 20, 2020

10.26434/chemrxiv.12333077.v1

Theoretical and Computational Chemistry

Working Paper

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

Sebastian Wingbermühle, Lars V. Schäfer

Posted

May 21, 2020

10.26434/chemrxiv.11106806.v3

Biological and Medicinal Chemistry

Working Paper

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

Senthil Kumar Subramani, Yash Gupta, Manish Manish, GBKS Prasad

Posted

May 21, 2020

10.26434/chemrxiv.12333251.v1

Biological and Medicinal Chemistry

Working Paper

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

Saroj Kumar Panda, Parth Sarthi Sen Gupta, Satyaranjan Biswal, Abhik Kumar Ray, Malay Kumar Rana

Posted

May 21, 2020

10.26434/chemrxiv.12335933.v1

Organic Chemistry

Working Paper

Synthesis of a Zigzag Carbon Nanobelt

Kwan Yin Cheung, Kosuke Watanabe, Yasutomo Segawa, Kenichiro Itami

Posted

May 21, 2020

10.26434/chemrxiv.12324353.v2

Catalysis

Working Paper

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

Robert Franz, Tobias Kuehlewind, Genrikh Shterk, Edy Abou-hamad, Alexander Parastaev, Evgeny Uslamin, Emiel J.M. Hensen, Freek Kapteijn, Jorge Gascon, Evgeny Pidko

Posted

May 21, 2020

10.26434/chemrxiv.12174879.v2

Inorganic Chemistry

Working Paper

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

Polla Rouf, Nathan J O'Brien, Sydney C. Buttera, Ivan Martinovic, Babak Bakhit, Erik Martinsson, Justinas Palisaitis, Chih-Wei Hsu, Henrik Pedersen

Posted

May 21, 2020

10.26434/chemrxiv.12173640.v2

Biological and Medicinal Chemistry

Working Paper

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

MUBARAK ALAMRI, Ali Altharawi, Alhumaidi B. Alabbas, Manal A. Alossaimi, Safar M. Alqahtani

Posted

May 21, 2020

10.26434/chemrxiv.12336635.v1

Agriculture and Food Chemistry

Working Paper

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

Edy Brito, Liana Mendes, Deborah Garruti, Guilherme Zocolo, Marcelo Lima

Posted

May 21, 2020

10.26434/chemrxiv.12336704.v1

Catalysis

Working Paper

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

Xinghua Chen, Lufang Zhao, Qing Zhou, Yuan Xu, Yongjun Zheng, Yanfei Shen, Songqin Liu, Yuanjian Zhang

Posted

May 21, 2020

10.26434/chemrxiv.12337481.v1

Theoretical and Computational Chemistry

Working Paper

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

Xinhao Li, Denis Fourches

Posted

May 21, 2020

10.26434/chemrxiv.12339368.v1

Organometallic Chemistry

Working Paper

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

Jules Moutet, jules Schleinitz, Leo La Droitte, Maxime Tricoire, Frédéric Gendron, Thomas Simler, Carine Clavaguéra, Boris Le Guennic, Olivier Cador, Gregory Nocton

Posted

May 21, 2020

10.26434/chemrxiv.12339614.v1

Analytical Chemistry

Working Paper

A Method for Evaluating Soluble Redox Couple Stability using Microelectrode Voltammetry

Jeffrey Kowalski, Alexis Fenton Jr, Bertrand Neyhouse, Fikile Brushett

Posted

May 21, 2020

10.26434/chemrxiv.12331655.v1

Polymer Science

Working Paper

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

Sarah michel, Alice Kilner, Jean-Charles Eloi, Sarah E rogers, Wuge H. Briscoe, M. Carmen Galan

Posted

May 21, 2020

10.26434/chemrxiv.12340484.v1

Biological and Medicinal Chemistry

Working Paper

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

Bach Nguyen

Posted

May 21, 2020

10.26434/chemrxiv.12340001.v1

Archive May 2020

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

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

Geometry-Wave Potential Quantified and Unified Properties in General Chemistry

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

Shotgun Drug Repurposing Biotechnology to Tackle Epidemics and Pandemics

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

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

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

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

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

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

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

Single-Molecule Junction Origami

Synthesis and Electrochemical Properties of an Aluminum Hexafluorophosphate Electrolyte

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

Towards Reversible and Moisture Tolerant Aprotic Lithium-Air Batteries

Towards Wireless Characterization of Solvated Ions with Uncoated Resonant Sensors

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

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

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

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

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

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

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

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

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

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

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

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

Comparing Zwitterionic and PEG Exteriors of Polyelectrolyte Complex Micelles

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

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

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

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

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

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

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

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

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

Stereoretention in Styrene Heterodimerisation Promoted by One-Electron Oxidants

On the Accurate Description of Photoionization Dynamical Parameters

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

Text and Network-Mining for COVID-19 Intervention Studies

The intermolecular anthracene-transfer in a regiospecific antipodal C60 difunctionalization

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

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

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

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

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

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

Effect of Solvent Quality on the Phase Behavior of Polyelectrolyte Complexes

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

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

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

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

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

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

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

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

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

Systems Microbiology and Engineering of Aerobic-Anaerobic Ammonium Oxidation

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

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

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

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

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

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

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

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

Understanding the Diversity of the Metal-Organic Framework Ecosystem

Machine Learning Models Correct Systematic Errors in Alchemical Perturbation Density Functional Theory Applications to Catalysis

Electron Acceptors Based on Cyclopentannulated Anthanthrenes

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

Illuminating the Surface Corona of Biogenic Silver Nanoparticles

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

Insights in Magnetodynamics from a Simple Two-Level Model

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

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

Impacts of Modifiable Factors on Ambient Air Pollution: A Case Study of COVID-19 Shutdowns