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

e-pub ahead of print date: 20 April 2021

Published date: 1 September 2021

Additional Information: Funding Information: The authors thank D. Maxwell, B. Messer, J. Vermaas, and the Oak Ridge Leadership Computing Facility at Oak Ridge National Laboratory supported by the DOE under Contract DE-AC05-00OR22725. We also thank the Texas Advanced Computing Center Frontera team, especially D. Stanzione and T. Cockerill, and for compute time made available through a Director’s Discretionary Allocation (NSF OAC-1818253). We thank the Argonne Leadership Computing Facility supported by the DOE under DE-AC02-06CH11357. NAMD and VMD are funded by NIH P41-GM104601. The NAMD team thanks Intel and M. Brown for contributing the AVX-512 tile list kernels. Anda Trifan acknowledges support from a DOE CSGF (DE-SC0019323). Funding Information: The author(s) disclosed receipt of the following financial support for the research, authorship, and/or publication of this article: This work was supported by NIH GM132826, NSF RAPID MCB-2032054, an award from the RCSA Research Corp., a UC San Diego Moore’s Cancer Center 2020 SARS-COV-2 seed grant, to R.E.A. This research was supported by the Exascale Computing Project (17-SC-20-SC), a collaborative effort of the US DOE Office of Science and the National Nuclear Security Administration. Research was supported by the DOE through the National Virtual Biotechnology Laboratory, a consortium of DOE national laboratories focused on response to COVID-19, with funding from the Coronavirus CARES Act. This work was supported by the NIH (1R01GM115805-01) to L.T.C. Funding Information: The authors thank D. Maxwell, B. Messer, J. Vermaas, and the Oak Ridge Leadership Computing Facility at Oak Ridge National Laboratory supported by the DOE under Contract DE-AC05-00OR22725. We also thank the Texas Advanced Computing Center Frontera team, especially D. Stanzione and T. Cockerill, and for compute time made available through a Director?s Discretionary Allocation (NSF OAC-1818253). We thank the Argonne Leadership Computing Facility supported by the DOE under DE-AC02-06CH11357. NAMD and VMD are funded by NIH P41-GM104601. The NAMD team thanks Intel and M. Brown for contributing the AVX-512 tile list kernels. Anda Trifan acknowledges support from a DOE CSGF (DE-SC0019323). The author(s) disclosed receipt of the following financial support for the research, authorship, and/or publication of this article: This work was supported by NIH GM132826, NSF RAPID MCB-2032054, an award from the RCSA Research Corp., a UC San Diego Moore?s Cancer Center 2020 SARS-COV-2 seed grant, to R.E.A. This research was supported by the Exascale Computing Project (17-SC-20-SC), a collaborative effort of the US DOE Office of Science and the National Nuclear Security Administration. Research was supported by the DOE through the National Virtual Biotechnology Laboratory, a consortium of DOE national laboratories focused on response to COVID-19, with funding from the Coronavirus CARES Act. This work was supported by the NIH (1R01GM115805-01) to L.T.C. Publisher Copyright: © The Author(s) 2021.

Related URLs:

• https://journals.sagepub.com/d...0211006452

Keywords: AI, COVID19, GPU, HPC, SARS-CoV-2, computational virology, deep learning, molecular dynamics, multiscale simultion, weighted ensemble

Local EPrints ID: 450827

URI: http://eprints.soton.ac.uk/id/eprint/450827

DOI: doi:10.1177/10943420211006452

PURE UUID: ec3440ad-3fd9-45ca-a5de-a8a5a31d2833

ORCID for Syma Khalid: orcid.org/0000-0002-3694-5044

Date deposited: 13 Aug 2021 16:30

Last modified: 17 Mar 2024 03:11