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Biological and Medicinal Chemistry

Working Paper

CANDOCK: Chemical Atomic Network Based Hierarchical Flexible Docking Algorithm Using Generalized Statistical Potentials

Jonathan Fine, Janez Konc, Ram Samudralal, Gaurav Chopra

Version 1 posted 15 October 2018

548

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1

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Physical Chemistry

Working Paper

Heterogeneous CPU+GPU-Enabled Simulations for DFTB Molecular Dynamics of Large Chemical and Biological Systems

Sarah I. Allec, Yijing Sun, Jianan Sun, Chia-En A. Chang, Bryan Wong

Version 1 posted 18 March 2019

467

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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

Version 1 posted 19 May 2020

1,367

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3

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Physical Chemistry

Working Paper

Zero- to Ultralow-Field Nuclear Magnetic Resonance Enhanced with Dissolution Dynamic Nuclear Polarization

Román Picazo-Frutos, Quentin Stern, John Blanchard, Olivier Cala, Morgan Ceillier, Samuel F. Cousin, James Eills, Stuart J. Elliott, Sami Jannin, Dmitry Budker

Version 2 posted 14 June 2022

646

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2

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Analytical Chemistry

Working Paper

The crux of time: A meta-analysis of ex vivo whole blood degradation

Colin Elliott, Aaron Shafer, Theresa Stotesbury

Version 1 posted 20 April 2022

152

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Physical Chemistry

Working Paper

Theoretical basis for interpreting heterodyne chirality-selective sum frequency generation spectra of water

Daniel Konstantinovsky, Ty Santiago, Matthew Tremblay, Garth Simpson, Sharon Hammes-Schiffer, Elsa Chui-Ying Yan

Version 1 posted 18 October 2023

191

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Theoretical and Computational Chemistry

Working Paper

A fast polarizable water model for atomistic simulations.

Yeyue Xiong, Saeed Izadi, Alexey Onufriev

Version 1 posted 11 March 2022

586

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Theoretical and Computational Chemistry

Working Paper

CONDUCTOR, a fast, efficient and robust tool for continuum solvation computations for macromolecules

Randy Zauhar, Andre Juffer

Version 1 posted 12 April 2024

48

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Biological and Medicinal Chemistry

Working Paper

Synthetic Strategy for mRNA Encapsulation and Gene Delivery with Metal-Organic Frameworks

Harrison Lawson, Huy Nguyen, Ayesha Tupe, Mariah Arral, Keng Lee, Mengrou Lu, Kathryn Whitehead, Si-Yang Zheng

Version 1 posted 12 April 2024

157

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Biological and Medicinal Chemistry

Working Paper

PubChem and ChEMBL Beyond Lipinski

Alice Capecchi, Mahendra Awale, Daniel Probst, Jean-Louis Reymond

Version 2 posted 15 February 2019

1,292

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11 results in biomolecules in Keywords: biomolecules

CANDOCK: Chemical Atomic Network Based Hierarchical Flexible Docking Algorithm Using Generalized Statistical Potentials

Heterogeneous CPU+GPU-Enabled Simulations for DFTB Molecular Dynamics of Large Chemical and Biological Systems

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

Zero- to Ultralow-Field Nuclear Magnetic Resonance Enhanced with Dissolution Dynamic Nuclear Polarization

The crux of time: A meta-analysis of ex vivo whole blood degradation

Theoretical basis for interpreting heterodyne chirality-selective sum frequency generation spectra of water

A fast polarizable water model for atomistic simulations.

CONDUCTOR, a fast, efficient and robust tool for continuum solvation computations for macromolecules

Synthetic Strategy for mRNA Encapsulation and Gene Delivery with Metal-Organic Frameworks

PubChem and ChEMBL Beyond Lipinski

11 results in Keywords: biomolecules