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Theoretical and Computational Chemistry

Working Paper

Wetting Properties of the CO2–Water–Calcite System via Molecular Simulations: Shape and Size Effects

Alessandro Silvestri, Evren Ataman, Akin Budi, Susan Stipp, Julian D Gale, Paolo Raiteri

Version 1 posted 13 September 2019

711

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Theoretical and Computational Chemistry

Working Paper

Automated Assessment of Binding Affinity via Alchemical Free Energy Calculations

Maximilian Kuhn, Stuart Firth-Clark, Paolo Tosco, Antonia S. J. S. Mey, Mark Mackey, Julien Michel

Version 1 posted 07 February 2020

1,499

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Biological and Medicinal Chemistry

Working Paper

Structural Basis for Selectivity in Flavin-Dependent Monooxygenase-Catalyzed Oxidative Dearomatization

Attabey Rodríguez Benítez, Sara Tweedy, Summer A. Baker Dockrey, April L. Lukowski, Troy Wymore, Dheeraj Khare, Charles L. Brooks III, Janet L. Smith, Alison Narayan

Version 1 posted 06 November 2018

572

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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

765

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Biological and Medicinal Chemistry

Working Paper

Supercomputer-aided Drug Repositioning at Scale: Virtual Screening for SARS-CoV-2 Protease Inhibitor

Sangjae Seo, Jung Woo Park, Dosik An, Junwon Yoon, Hyojung Paik, Soonwook Hwang

Version 1 posted 10 April 2020

1,552

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1

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Biological and Medicinal Chemistry

Working Paper

Long Time-Scale Atomistic Simulations of the Structure and Dynamics of Transcription Factor-DNA Recognition

Qinghua Liao, Malin Lüking, Dennis M. Krüger, Sebastian Deindl, Johan Elf, Peter M. Kasson, Shina Caroline Lynn Kamerlin

Version 1 posted 26 December 2018

641

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Biological and Medicinal Chemistry

Working Paper

Unpicking the Cause of Stereoselectivity in Actinorhodin Ketoreductase Variants with Atomistic Simulations

Stefano Artin Serapian, Marc van der Kamp

Version 1 posted 04 December 2018

684

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Theoretical and Computational Chemistry

Working Paper

Extended Peptide Basis Set for Variational Markov Models: Secondary Structure, Orthonormality, and Undersampled Transitions

Louis Martini, Bettina Keller

Version 1 posted 02 November 2018

645

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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

553

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Physical Chemistry

Working Paper

Enhancing Paraoxon Binding to Organophosphorus Hydrolase Active Site

Léa El Khoury, David Mobley, Dongmei Ye, Susan Rempe

Version 1 posted 15 February 2021

211

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96 results in Molecular Dynamics simulations in Keywords: Molecular Dynamics simulations

Wetting Properties of the CO2–Water–Calcite System via Molecular Simulations: Shape and Size Effects

Automated Assessment of Binding Affinity via Alchemical Free Energy Calculations

Structural Basis for Selectivity in Flavin-Dependent Monooxygenase-Catalyzed Oxidative Dearomatization

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

Supercomputer-aided Drug Repositioning at Scale: Virtual Screening for SARS-CoV-2 Protease Inhibitor

Long Time-Scale Atomistic Simulations of the Structure and Dynamics of Transcription Factor-DNA Recognition

Unpicking the Cause of Stereoselectivity in Actinorhodin Ketoreductase Variants with Atomistic Simulations

Extended Peptide Basis Set for Variational Markov Models: Secondary Structure, Orthonormality, and Undersampled Transitions

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

Enhancing Paraoxon Binding to Organophosphorus Hydrolase Active Site

96 results in Keywords: Molecular Dynamics simulations