Theoretical and Computational Chemistry

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

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.

Version notes

Version 1.0.1

Content

Thumbnail image of Inhibitor_Substrate_SARS_CoV2_IMD_VR_Docking.pdf

Supplementary material

Thumbnail image of Inhibitor_Substrate_SARS_CoV2_IMD_VR_Docking_ESI.pdf
Inhibitor Substrate SARS CoV2 IMD VR Docking ESI
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SupplementaryFiles