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

doi:10.26434/chemrxiv.12834335.v1

Theoretical and Computational Chemistry

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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

21 August 2020, Version 1

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Abstract

The main protease (Mpro) of the SARS-CoV-2 virus is one focus of drug development efforts for antivirals to combat COVID-19. Here, we show that interactive molecular dynamics in virtual reality (iMD-VR) is a useful and effective tool for predicting structures of Mpro-ligand complexes.

Keywords

Virtual Reality

Interactive Molecular Dynamics

SARS-CoV-2 MPro

Covid-19

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Inhibitor Substrate SARS CoV2 IMD VR Docking ESI

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

Helen M. Deeks, Rebecca K. Walters, Jonathan Barnoud, David R. Glowacki, Adrian J. Mulholland journal article

Journal of Chemical Information and Modeling , Volume 60, Issue 12

Online publication date: Nov 11, 2020

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Aug 24, 2020 Version 2

Aug 21, 2020 Version 1

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DOI

10.26434/chemrxiv.12834335.v1

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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

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