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Biological and Medicinal Chemistry

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Chemical Education

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Theoretical and Computational Chemistry

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interactive molecular dynamics

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4 results in Keywords: interactive molecular dynamics

Chemical Education

InteraChem: Virtual Reality Visualizer for Reactive Interactive Molecular Dynamics

Stefan Seritan, Yuanheng Wang, Jason E. Ford, alessio Valentini, Tom Gold, Todd J. Martínez

Version 1 posted 10 May 2021

416

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Biological and Medicinal Chemistry

Virtual reality sampled pathways guide free energy calculation of protein-ligand binding

Helen Deeks, Kirill Zinovjev, Jonathan Barnoud, Adrian Mulholland, Marc van der Kamp, David Glowacki

Version 1 posted 19 April 2022

364

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Biological and Medicinal Chemistry

Teaching Enzyme Catalysis Using an Open Source Framework for Interactive Molecular Dynamics in Virtual Reality

Simon Bennie, Kara Ranaghan, Helen Deeks, Heather Goldsmith, Mike O'Connor, Adrian Mulholland, David Glowacki

Version 1 posted 11 March 2019

1,035

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Theoretical and Computational Chemistry

Interactive Molecular Dynamics in Virtual Reality (iMD-VR) Is an Effective Tool for Flexible Substrate and Inhibitor Docking to the SARS-CoV-2 Main Protease

Helen Deeks, Rebecca Walters, Jonathan Barnoud, David Glowacki, Adrian Mulholland

Version 2 posted 24 August 2020

889

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