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

Casalino, Lorenzo; C. Dommer, Abigail; Gaieb, Zied; P. Barros, Emília; Sztain, Terra; Ahn, Surl-Hee; Trifan, Anda; Brace, Alexander; T. Bogetti, Anthony; Clyde, Austin; Ma, Heng; Lee, Hyungro; Turilli, Matteo; Khalid, Syma; T. Chong, Lillian; Simmerling, Carlos; J. Hardy, David; DC Maia, Julio; C. Phillips, J.; Kurth, Thorsten; C. Stern, Abraham; Huang, Lei; D. McCalpin, John; Tatineni, Mahidhar; Gibbs, Tom; E. Stone, John; Jha, Shantenu; Ramanathan, Arvind; E. Amaro, Rommie

doi:10.1177/10943420211006452

Public

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

Published in The International Journal of High Performance Computing Applications • Apr 20, 2021

Authors:

Lorenzo Casalino

Abigail C. Dommer

Zied Gaieb

Abstract

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...

Subject

Spike (software development)

Dynamics (music)

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)

Finding related papers...

Discussions

(0)

No comments yet

Be the first to share your thoughts!