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Inhibitor_Substrate_SARS_CoV2_IMD_VR_Docking_ESI.pdf (2.68 MB)

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

preprint
submitted on 20.08.2020 and posted on 21.08.2020 by Helen Deeks, Rebecca Walters, Jonathan Barnoud, David Glowacki, Adrian Mulholland
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.

History

Email Address of Submitting Author

hd16974@bristol.ac.uk

Institution

University of Bristol

Country

United Kingdom

ORCID For Submitting Author

0000-0003-0411-9343

Declaration of Conflict of Interest

None

Version Notes

Version 1.0.0

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