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DTSTAMP:20210402T160011Z
LOCATION:Track 10
DTSTART;TZID=America/New_York:20201119T110000
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UID:submissions.supercomputing.org_SC20_sess388_cov102@linklings.com
SUMMARY:AI-Driven Multiscale Simulations Illuminate Mechanisms of SARS-CoV
 -2 Spike Dynamics
DESCRIPTION:ACM Gordon Bell COVID Finalist, Awards Presentation\n\nAI-Driv
 en Multiscale Simulations Illuminate Mechanisms of SARS-CoV-2 Spike Dynami
 cs\n\nCasalino, Dommer, Gaieb, Barros, Stzain...\n\nWe develop a generaliz
 able AI-driven workflow that leverages heterogeneous HPC resources to expl
 ore the time-dependent dynamics of molecular systems.  We use this workflo
 w to investigate the mechanisms of infectivity of the SARS-CoV-2 spike pro
 tein, the main viral infection machinery. Our workflow enables more effici
 ent investigation of spike dynamics in a variety of complex environments, 
 including within a complete SARS-CoV-2 viral envelope simulation, which co
 ntains 305 million atoms and shows strong scaling on ORNL Summit using NAM
 D. We present several novel scientific discoveries, including the elucidat
 ion of the spike’s full glycan shield, the role of spike glycans in modula
 ting the infectivity of the virus, and the characterization of the flexibl
 e interactions between the spike and the human ACE2 receptor.  We also dem
 onstrate how AI can accelerate conformational sampling across different sy
 stems and pave the way for the future application of such methods to addit
 ional studies in SARS-CoV-2 and other molecular systems.\n\nRegistration C
 ategory: Tech Program Reg Pass
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