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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
preprintsubmitted on 20.08.2020, 13:24 and posted on 21.08.2020, 04:59 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.