AI-Driven Multiscale Simulations Illuminate Mechanisms of SARS-CoV-2 Spike Dynamics

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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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Detalles Bibliográficos
Autores principales: Casalino, Lorenzo, Dommer, Abigail, Gaieb, Zied, Barros, Emilia P., Sztain, Terra, Ahn, Surl-Hee, Trifan, Anda, Brace, Alexander, Bogetti, Anthony, Ma, Heng, Lee, Hyungro, Turilli, Matteo, Khalid, Syma, Chong, Lillian, Simmerling, Carlos, Hardy, David J., Maia, Julio D. C., Phillips, James C., Kurth, Thorsten, Stern, Abraham, Huang, Lei, McCalpin, John, Tatineni, Mahidhar, Gibbs, Tom, Stone, John E., Jha, Shantenu, Ramanathan, Arvind, Amaro, Rommie E.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Cold Spring Harbor Laboratory 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7685317/
https://www.ncbi.nlm.nih.gov/pubmed/33236007
http://dx.doi.org/10.1101/2020.11.19.390187
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