AI-Driven Multiscale Simulations Illuminate Mechanisms of SARS-CoV-2 Spike Dynamics.
Lorenzo CasalinoAbigail DommerZied GaiebEmilia P BarrosTerra SztainSurl-Hee AhnAnda TrifanAlexander BraceAnthony BogettiHeng MaHyungro LeeMatteo TurilliSyma KhalidLillian ChongCarlos SimmerlingDavid J HardyJulio D C MaiaJames C PhillipsThorsten KurthAbraham SternLei HuangJohn McCalpinMahidhar TatineniTom GibbsJohn E StoneShantenu JhaArvind RamanathanRommie E AmaroPublished in: bioRxiv : the preprint server for biology (2020)
Lorenzo Casalino 1† , Abigail Dommer 1† , Zied Gaieb 1† , Emilia P. Barros 1 , Terra Sztain 1 , Surl-Hee Ahn 1 , Anda Trifan 2,3 , Alexander Brace 2 , Anthony Bogetti 4 , Heng Ma 2 , Hyungro Lee 5 , Matteo Turilli 5 , Syma Khalid 6 , Lillian Chong 4 , Carlos Simmerling 7 , David J. Hardy 3 , Julio D. C. Maia 3 , James C. Phillips 3 , Thorsten Kurth 8 , Abraham Stern 8 , Lei Huang 9 , John McCalpin 9 , Mahidhar Tatineni 10 , Tom Gibbs 8 , John E. Stone 3 , Shantenu Jha 5 , Arvind Ramanathan 2∗ , Rommie E. Amaro 1∗ . 2020. AI-Driven Multiscale Simulations Illuminate Mechanisms of SARS-CoV-2 Spike Dynamics. In Supercomputing '20: International Conference for High Performance Computing, Networking, Storage, and Analysis. ACM, New York, NY, USA, 14 pages. https://doi.org/finalDOI.