Congrats to Matt Hurley, who presented an initial analysis of our COVID-19 related work, “Massively parallel absolute free energy perturbation calculations on Folding@home to screen potential SARS-CoV-2 protease inhibitors”, at the Fall 2020 (Virtual) Meeting of the American Chemical Society.
Although our analysis is still ongoing, Matt’s work takes an initial look at the ability of large-scale FEP simulations to screen possible inhibitors of the SARS-CoV-2 main protease (Mpro), many of which were designed as part of the open-science COVID Moonshot project. Matt found that simulations can indeed enrich for good binders, and correctly predict the binding poses seen in co-crystal structures that were later solved for inhibitors that were later experimentally tested.
Stay tuned for more updates on this work, which will be coordinated with a public release of data we have generated on Folding@home!