Supercomputing Exposes Potential Pathways for Inhibiting COVID-19

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Source: ORNL
Source: ORNL

February 15, 2022 | Originally published by Oak Ridge National Laboratory on January 25, 2022

To explore the inner workings of severe acute respiratory syndrome coronavirus 2, or SARS-CoV-2, researchers from the Department of Energy’s Oak Ridge National Laboratory developed a novel technique.

The team — including computational scientists Debsindhu Bhowmik, Serena Chen, and John Gounley — ran molecular dynamics simulations of the novel virus that caused the COVID-19 disease pandemic on ORNL’s Summit supercomputer, an IBM AC922 system. The researchers then analyzed the output with a customized deep-learning approach to produce a complete molecular picture of the “spike” protein on the virus’s surface.