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Theoretical and Computational Chemistry

Working Paper

Fragment Pose Prediction Using Non-Equilibrium Candidate Monte Carlo and Molecular Dynamics Simulations

Nathan M. Lim, Meghan Osato, Gregory L. Warren, David L. Mobley

Version 2 posted 12 November 2019

552

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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

Citations

Theoretical and Computational Chemistry

Working Paper

Computational molecular modeling of Paxlovid binding

Gordon Chalmers

Version 1 posted 29 June 2022

172

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Biological and Medicinal Chemistry

Working Paper

Prediction of Dissociation Constant in Protein-Ligand Interaction

Masatoshi Kawashima

Version 1 posted 05 March 2021

630

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Biological and Medicinal Chemistry

Working Paper

Elucidating the Multiple Roles of Hydration in Protein-Ligand Binding via Layerwise Relevance Propagation and Big Data Analytics

Markus Lill, Ying Yang, Amr Mahmoud, Matthew Masters

Version 1 posted 15 February 2019

743

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1

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Theoretical and Computational Chemistry

Working Paper

Computational Search for Potential COVID-19 Drugs from FDA-Approved Drugs and Small Molecules of Natural Origin Identifies Several Anti-Virals and Plant Products

Abhishek Sharma, Vikas Tiwari, Ramanathan Sowdhamini

Version 1 posted 09 April 2020

1,492

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3

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Biological and Medicinal Chemistry

Working Paper

Multiplexed Small Molecule Ligand Binding Assays by Affinity Labeling and DNA Sequence Analysis

Bo Cai, Casey Krusemark

Version 1 posted 08 April 2021

523

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Theoretical and Computational Chemistry

Working Paper

Dynamic docking in protein-ligand modeling

Gordon Chalmers

Version 1 posted 28 June 2022

323

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1

Citations

Biological and Medicinal Chemistry

Review

Recent advances in studying Toll-like receptors with the use of computational methods

Maria Bzówka, Weronika Bagrowska, Artur Góra

Version 3 posted 14 March 2023

159

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Biological and Medicinal Chemistry

Working Paper

NEQUIM Contact System (NCS): A tool for generation and analysis of protein-ligand interaction fingerprint

Andrelly Martins-José, Julio Lopes

Version 1 posted 12 April 2024

34

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16 results in Protein-ligand interactions in Keywords: Protein-ligand interactions

Fragment Pose Prediction Using Non-Equilibrium Candidate Monte Carlo and Molecular Dynamics Simulations

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

Computational molecular modeling of Paxlovid binding

Prediction of Dissociation Constant in Protein-Ligand Interaction

Elucidating the Multiple Roles of Hydration in Protein-Ligand Binding via Layerwise Relevance Propagation and Big Data Analytics

Computational Search for Potential COVID-19 Drugs from FDA-Approved Drugs and Small Molecules of Natural Origin Identifies Several Anti-Virals and Plant Products

Multiplexed Small Molecule Ligand Binding Assays by Affinity Labeling and DNA Sequence Analysis

Dynamic docking in protein-ligand modeling

Recent advances in studying Toll-like receptors with the use of computational methods

NEQUIM Contact System (NCS): A tool for generation and analysis of protein-ligand interaction fingerprint

16 results in Keywords: Protein-ligand interactions