AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics

We develop a generalizable AI-driven workflow that leverages heterogeneous HPC resources to explore the time-dependent dynamics of molecular systems. We use this workflow to investigate the mechanisms of infectivity of the SARS-CoV-2 spike protein, the main viral infection machinery. Our workflow en...

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Detalhes bibliográficos
Publicado no:Int J High Perform Comput Appl
Main Authors: Casalino, Lorenzo, Dommer, Abigail C, Gaieb, Zied, Barros, Emilia P, Sztain, Terra, Ahn, Surl-Hee, Trifan, Anda, Brace, Alexander, Bogetti, Anthony T, Clyde, Austin, Ma, Heng, Lee, Hyungro, Turilli, Matteo, Khalid, Syma, Chong, Lillian T, Simmerling, Carlos, Hardy, David J, Maia, Julio DC, Phillips, James C, Kurth, Thorsten, Stern, Abraham C, Huang, Lei, McCalpin, John D, Tatineni, Mahidhar, Gibbs, Tom, Stone, John E, Jha, Shantenu, Ramanathan, Arvind, Amaro, Rommie E
Formato: Artigo
Idioma:Inglês
Publicado em: SAGE Publications 2021
Assuntos:
Special Issue Papers
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC8064023/
https://ncbi.nlm.nih.gov/pubmed/38603008
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1177/10943420211006452
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