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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Dades bibliogràfiques
Publicat a:Int J High Perform Comput Appl
Autors principals: 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
Format: Artigo
Idioma:Inglês
Publicat: SAGE Publications 2021
Matèries:
Special Issue Papers
Accés en línia: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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