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

24 August 2020, Version 2
This content is a preprint and has not undergone peer review at the time of posting.

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

Supplementary materials

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Inhibitor Substrate SARS CoV2 IMD VR Docking ESI
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