SARS-CoV-2 simulations go exascale to predict dramatic spike opening and cryptic pockets across the proteome
Maxwell I. Zimmerman, Justin R. Porter, Michael D. Ward, Sukrit Singh, Neha Vithani, Artur Meller, Upasana L. Mallimadugula, Catherine E. Kuhn, Jonathan Borowsky, Rafal Wiewiora, Matthew F. D. Hurley, Aoife M. Harbison, Carl A. Fogarty, Joseph E. Coffland, Elisa Fadda, Vincent A. Voelz, John D. Chodera, Gregory R. Bowman
Topics & Concepts
ProteomeComputational biologyChemistryFolding (DSP implementation)Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)Immune escapeMolecular dynamicsEvasion (ethics)Protein foldingImmune systemCoronavirus disease 2019 (COVID-19)BiologyInfectious disease (medical specialty)GeneticsElectrical engineeringMedicineEngineeringDiseaseComputational chemistryPathologyBiochemistryvaccines and immunoinformatics approachesSARS-CoV-2 and COVID-19 ResearchBacteriophages and microbial interactions