These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
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
preprintrevised on 21.08.2020, 16:41 and posted on 24.08.2020, 05:11 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.