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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

1,572

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3

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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

794

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Theoretical and Computational Chemistry

Working Paper

Binding Modes of Ligands Using Enhanced Sampling (BLUES): Rapid Decorrelation of Ligand Binding Modes Using Nonequilibrium Candidate Monte Carlo

Samuel Gill, Nathan M. Lim, Patrick Grinaway, Ariën S. Rustenburg, Josh Fass, Gregory Ross, John D. Chodera, David Mobley

Version 5 posted 23 February 2018

3,546

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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

1,053

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1

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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

597

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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

606

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1

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Theoretical and Computational Chemistry

Working Paper

Robust ligand-protein docking using an advanced genetic algorithm

David Williams, David Kita, Eric Chang, Douglas Pahel, Qiang Wang

Version 1 posted 14 July 2021

287

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1

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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

620

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Theoretical and Computational Chemistry

Working Paper

Autoparty: Machine Learning-Guided Visual Inspection of Molecular Docking Results

Laura Shub, Magdalena Korczynska, Duncan F. Muir, Fang-Yu Lin, Alan M. Mathiowetz, Michael J. Keiser

Version 1 posted 10 December 2024

530

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Physical Chemistry

Working Paper

One Touch Is All It Takes: the Supramolecular Interaction between Ubiquitin and Lanthanide Complexes Revisited by Paramagnetic NMR and Molecular Dynamics

Karen Dos Santos, Alessio Bartocci, Natacha Gillet, Sandrine Denis-Quanquin, Amandine Roux, Eugene Lin, Zeren Xu, Raphaël Finizola, Pauline Chedozeau, Xi Chen, Cédric Caradeuc, Mathieu Baudin, Gildas Bertho, François Riobé, Olivier Maury, Elise Dumont, Nicolas Giraud

Version 1 posted 19 January 2024

243

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Refine Search

22 results in Protein-Ligand Interactions in Keywords: Protein-Ligand Interactions

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

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

Binding Modes of Ligands Using Enhanced Sampling (BLUES): Rapid Decorrelation of Ligand Binding Modes Using Nonequilibrium Candidate Monte Carlo

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

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

Robust ligand-protein docking using an advanced genetic algorithm

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

Autoparty: Machine Learning-Guided Visual Inspection of Molecular Docking Results

One Touch Is All It Takes: the Supramolecular Interaction between Ubiquitin and Lanthanide Complexes Revisited by Paramagnetic NMR and Molecular Dynamics

22 results in Keywords: Protein-Ligand Interactions