Interactive Molecular Dynamics in Virtual Reality Is an Effective Tool for Flexible Substrate and Inhibitor Docking to the SARS-CoV-2 Main Protease.

Our recent paper shows how our open source interactive molecular dynamics in virtual reality (iMD-VR) program Narupa can be used to investigate proteins which are relevant to the ongoing COVID pandemic. In the paper, we looked at the main protease (Mpro) of the SARS-CoV-2 virus, which is one focus of drug development efforts for COVID-19