Folding@Home simulations of coronavirus proteins

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Affiliated institutions: Washington University in St. Louis

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Description: Markov models from Folding@home simulations of COVID19 related proteins. Systems include, SARS-CoV-2: Spike, NSP3, NSP5, NSP7, NSP8, NSP9, NSP10, NSP12, NSP13, NSP14, NSP15, NSP16, Nucleoprotein Receptor Binding Domain, Nucleoprotein Dimerization Domain, SARS-CoV-1: Spike, HCoV-NL63: Spike, Human: ACE2, IL6, IL6-R

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Markov state models of Folding@home COVID19 simulations In response to the COVID19 pandemic, Folding@home users ran simulations of strategic value for understanding the molecular mechanisms of SARS-CoV-2 and its pathology. For detailed information on this dataset and core highlights, please view our manuscript, "SARS-CoV-2 Simulations Go Exascale to Capture Spike Opening and Reveal Cryptic Pockets...

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