SARS-CoV-2 simulations go exascale to predict dramatic spike opening and cryptic pockets across the proteome
Maxwell I. Zimmerman(Washington University in St. Louis), Gregory R. Bowman(Washington University in St. Louis), Joseph E. Coffland, Rafal Wiewiora(Memorial Sloan Kettering Cancer Center), Aoife M. Harbison(National University of Ireland, Maynooth), Artur Meller(Washington University in St. Louis), Carl A. Fogarty(National University of Ireland, Maynooth), Matthew F. D. Hurley(Temple University), Justin R. Porter(Washington University in St. Louis), Sukrit Singh(Washington University in St. Louis), Catherine E. Kuhn(Washington University in St. Louis), Jonathan Borowsky(Washington University in St. Louis), Neha Vithani(Washington University in St. Louis), Vincent A. Voelz(Temple University), John D. Chodera(Kettering University), Elisa Fadda(University of Southampton), Michael D. Ward(Washington University in St. Louis), Upasana L. Mallimadugula(Washington University in St. Louis)
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