Citizen Scientists Create an Exascale Computer to Combat COVID-19

by

Maxwell I Zimmerman, Justin R Porter, Michael D Ward, Sukrit Singh, Neha Vithani, Artur Meller, Upasana L Mallimadugula, Catherine E Kuhn, Jonathan H Borowsky, Rafal P Wiewiora, Matthew F D Hurley, Aoife M Harbison, Carl A Fogarty, Joseph E Coffland, Elisa Fadda, Vincent A Voelz, John D Chodera, Gregory R Bowman

Abstract

The SARS-CoV-2/COVID-19 pandemic continues to threaten global health and socioeconomic stability. Experiments have revealed snapshots of many of the viral components but remain blind to moving parts of these molecular machines. To capture these essential processes, over a million citizen scientists have banded together through the Folding@home distributed computing project to create the world’s first Exascale computer and simulate protein dynamics. An unprecedented 0.1 seconds of simulation of the viral proteome reveal how the spike complex uses conformational masking to evade an immune response, conformational changes implicated in the function of other viral proteins, and ‘cryptic’ pockets that are absent in experimental snapshots. These structures and mechanistic insights present new targets for the design of therapeutics. This living document will be updated as we perform further analysis and make the data publicly accessible.

Preprint:https://www.biorxiv.org/content/10.1101/2020.06.27.175430v1