Our lab has just been granted 192,500 node hours on the TACC Stampede2 (Dell/Intel Knights Landing, Skylake) supercomputer. This 6-month allocation (TG-MCB200214) will be a huge boon to our research efforts in Markov Model methods, modeling PAH activation, and much more. Thanks to everyone who helped with benchmarking, especially Tim and Jason!
Matt presents at the Fall ACS
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!