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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Published in: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.
Format: Artigo
Language:Inglês
Published: Cold Spring Harbor Laboratory 2020
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Online Access: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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