Biophysical Society Thematic Meeting | Hamburg 2022

Biophysics at the Dawn of Exascale Computers

Wednesday Speaker Abstracts

A FIRST GLIMPSE OF EXASCALE COMPUTING WITH FOLDING@HOME Greg Bowman 1 ; 1 Washington University School of Medicine, Biochemistry & Molecular Biophysics, Saint Louis, MO, USA What would you do with an exascale computer if you were given access to one at this very moment and had to use it at full capacity to the best of your ability? While absurd sounding, this hypothetical situation is exactly where the Folding@home community found itself in the spring of 2020 as citizen scientists from around the world pooled their computational resources to drive research on SARS-CoV2. Our response was to go big in every possible dimension, simulating large systems (e.g. the spike), many different proteins (e.g. most of the SARS-CoV-2 proteome), many different homologs (e.g. from across extant coronaviruses), and long timescales using a combination of goal-oriented adaptive sampling and the extreme parallelism of Folding@home. The results are a powerful demonstration of the predictive power of modern simulations when taken to a massive scale, and include both fundamental insights and a potent inhibitor of the main protease that is advancing towards clinical trials.

20