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Theoretical and Computational Chemistry

Working Paper

Comparison of Receptor-Ligand Restraint Schemes for Alchemical Absolute Binding Free Energy Calculations

Finlay Clark, Graeme Robb, Daniel Cole, Julien Michel

Version 2 posted 09 May 2023

547

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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

78

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Theoretical and Computational Chemistry

Working Paper

Protein-Ligand Interaction Energies from Quantum-Chemical Fragmentation Methods: Upgrading the MFCC-Scheme with Many-Body Contributions

Johannes R. Vornweg, Christoph Jacob

Version 1 posted 22 August 2024

132

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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

582

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1

Citations

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

568

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Theoretical and Computational Chemistry

Working Paper

Structural Analysis of COVID-19 Main Protease and its Interaction with the Inhibitor N3

Tika Ram Lamichhane, Madhav Prasad Ghimire

Version 1 posted 01 June 2020

1,009

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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

1,527

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3

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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

832

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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

205

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Theoretical and Computational Chemistry

Working Paper

Dynamic docking in protein-ligand modeling

Gordon Chalmers

Version 1 posted 28 June 2022

380

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1

Citations

Refine Search

18 results in protein-ligand interactions in Keywords: protein-ligand interactions

Comparison of Receptor-Ligand Restraint Schemes for Alchemical Absolute Binding Free Energy Calculations

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

Protein-Ligand Interaction Energies from Quantum-Chemical Fragmentation Methods: Upgrading the MFCC-Scheme with Many-Body Contributions

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

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

Structural Analysis of COVID-19 Main Protease and its Interaction with the Inhibitor N3

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

Prediction of Dissociation Constant in Protein-Ligand Interaction

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

Dynamic docking in protein-ligand modeling

18 results in Keywords: protein-ligand interactions