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Theoretical and Computational Chemistry

Working Paper

Targeting Allosteric Pockets of SARS-CoV-2 Main Protease Mpro

Zahoor Ahmad Bhat, Dheeraj Chitara, Jawed Iqbal1, Sanjeev. B.S., Arumugam Madhumalar

Version 2 posted 26 August 2020

1,084

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Theoretical and Computational Chemistry

Working Paper

Enhancing Water Sampling of Buried Binding Sites Using Nonequilibrium Candidate Monte Carlo

Teresa Danielle Bergazin, Ido Ben-Shalom, Nathan M. Lim, Samuel C. Gill, Michael K. Gilson, David Mobley

Version 1 posted 25 June 2020

607

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Biological and Medicinal Chemistry

Working Paper

The Ras Dimer Structure

Till Rudack, Christian Teuber, Marvin Scherlo, Jörn Güldenhaupt, Jonas Schartner, Mathias Lübben, Johann P. Klare, Klaus Gerwert, Carsten Kötting

Version 1 posted 17 February 2021

394

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Physical Chemistry

Working Paper

DFT Accurate Interatomic Potential for Molten NaCl from Machine Learning

Samuel Tovey, Anand Narayanan Krishnamoorthy, ganesh sivaraman, Jicheng Guo, Chris Benmore, Andreas Heuer, Christian Holm

Version 1 posted 22 May 2020

961

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Theoretical and Computational Chemistry

Working Paper

Predicting Chemical Reaction Equilibrium in Dilute Solutions by Atomistic Simulation: Application to CO2 Reactive Absorption in Aqueous Primary Alkanolamine Solutions

Javad Noroozi, William Smith

Version 1 posted 17 July 2020

707

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Chemical Engineering and Industrial Chemistry

Working Paper

Self-Diffusion Coefficients of Methane/n-Hexane Mixtures at High Pressures: An Evaluation of the Finite-Size Effect and a Comparison of Force Fields

Thiago José Pinheiro dos Santos, Charlles Abreu, Bruno Horta, Frederico W. Tavares

Version 1 posted 14 August 2019

796

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Biological and Medicinal Chemistry

Working Paper

In Silico Studies of the Biomolecular Interactions Between Natural Products and SARS-CoV-2 Main Protease

Wilmar Puma-Zamora, Fabian Jimenez, Jesus Antonio Alvarado-Huayhuaz, Gerson Cordova-Serrano, Pierre-Marie Allard, Mariano Prado Acosta, Gustavo E. Olivos-Ramirez, Héctor Condori-Alagón, Ihosvany Camps

Version 1 posted 08 October 2020

581

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Biological and Medicinal Chemistry

Working Paper

Revealing Solvent-Dependent Folding Behavior of Mycolic Acids from Mycobacterium Tuberculosis by Advanced Simulation Analysis

Wilma Groenewald, Ricardo Parra Cruz, Christof Jaeger, Anna Croft

Version 1 posted 27 September 2018

564

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Physical Chemistry

Working Paper

Assembly of a Patchy Protein into Variable 2D Lattices via Tunable, Multiscale Interactions

Shuai Zhang, Robert Alberstein, James De Yoreo, F. Akif Tezcan

Version 1 posted 23 March 2020

658

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Biological and Medicinal Chemistry

Working Paper

Increasing the Affinity of an O-Antigen Polysaccharide Binding Site in Shigella Flexneri Bacteriophage Sf6 Tailspike Protein

R. Sonja Kunstmann, Olof Engström, Marko Wehle, Göran Widmalm, Mark Santer, Stefanie Barbirz

Version 1 posted 23 December 2019

440

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108 results in Molecular dynamics simulations in Keywords: Molecular dynamics simulations

Targeting Allosteric Pockets of SARS-CoV-2 Main Protease Mpro

Enhancing Water Sampling of Buried Binding Sites Using Nonequilibrium Candidate Monte Carlo

The Ras Dimer Structure

DFT Accurate Interatomic Potential for Molten NaCl from Machine Learning

Predicting Chemical Reaction Equilibrium in Dilute Solutions by Atomistic Simulation: Application to CO2 Reactive Absorption in Aqueous Primary Alkanolamine Solutions

Self-Diffusion Coefficients of Methane/n-Hexane Mixtures at High Pressures: An Evaluation of the Finite-Size Effect and a Comparison of Force Fields

In Silico Studies of the Biomolecular Interactions Between Natural Products and SARS-CoV-2 Main Protease

Revealing Solvent-Dependent Folding Behavior of Mycolic Acids from Mycobacterium Tuberculosis by Advanced Simulation Analysis

Assembly of a Patchy Protein into Variable 2D Lattices via Tunable, Multiscale Interactions

Increasing the Affinity of an O-Antigen Polysaccharide Binding Site in Shigella Flexneri Bacteriophage Sf6 Tailspike Protein

108 results in Keywords: Molecular dynamics simulations