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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Publicado en:bioRxiv
Main Authors: 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: Artigo
Idioma:Inglês
Publicado: Cold Spring Harbor Laboratory 2020
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Article
Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC7685317/
https://ncbi.nlm.nih.gov/pubmed/33236007
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1101/2020.11.19.390187
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