SC20 Proceedings

The International Conference for High Performance Computing, Networking, Storage, and Analysis

Long-Time Simulation of Temperature-Varying Conformations of COVID-19 Spike Glycoprotein on IBM Supercomputers

Authors: Meichen Song, Peng Zhang, Changnian Han, Ziji Zhang, and Yuefan Deng (Stony Brook University)

Abstract: We investigated the conformational variations and phase transition properties of the spike glycoprotein (S-protein) of the coronavirus SARS-CoV-2 at temperatures ranging from 3℃ to 300℃ on the IBM Power9-based AI supercomputers. Our microsecond time-scale molecular dynamics simulations on the temperature-dependent properties of the S-protein help reveal that the protein is structurally stable at 3℃, consistent with observations that the virus stays active for more than two weeks in the cold supply chain; that the protein’s side chains are more oscillatory from 60℃ to 80ºC; and that the protein’s survival time at temperatures 3℃, 20℃-37℃, 60℃-70℃, 80℃-95℃ and 300℃ groups roughly to week-, day-, minute- and microsecond-scales, respectively, by correlating with in vitro data.

Best Poster Finalist (BP): no

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