{"id":"https://openalex.org/W3155545561","doi":"https://doi.org/10.1177/10943420211006452","title":"AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics","display_name":"AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics","publication_year":2021,"publication_date":"2021-04-20","ids":{"openalex":"https://openalex.org/W3155545561","doi":"https://doi.org/10.1177/10943420211006452","mag":"3155545561","pmid":"https://pubmed.ncbi.nlm.nih.gov/38603008"},"language":"en","primary_location":{"id":"doi:10.1177/10943420211006452","is_oa":true,"landing_page_url":"https://doi.org/10.1177/10943420211006452","pdf_url":null,"source":{"id":"https://openalex.org/S60606485","display_name":"The International Journal of High Performance Computing Applications","issn_l":"1094-3420","issn":["1094-3420","1741-2846"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320017","host_organization_name":"SAGE Publishing","host_organization_lineage":["https://openalex.org/P4310320017"],"host_organization_lineage_names":["SAGE Publishing"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The International Journal of High Performance Computing Applications","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1177/10943420211006452","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5025492881","display_name":"Lorenzo Casalino","orcid":"https://orcid.org/0000-0003-3581-1148"},"institutions":[{"id":"https://openalex.org/I36258959","display_name":"University of California San Diego","ror":"https://ror.org/0168r3w48","country_code":"US","type":"education","lineage":["https://openalex.org/I36258959"]},{"id":"https://openalex.org/I4210125814","display_name":"Equilibrium Research","ror":"https://ror.org/03gcx9p86","country_code":"GB","type":"facility","lineage":["https://openalex.org/I4210125814"]}],"countries":["GB","US"],"is_corresponding":false,"raw_author_name":"Lorenzo Casalino","raw_affiliation_strings":["Authors with symbol indicate equal contribution","University of California San Diego, La Jolla, CA, USA"],"affiliations":[{"raw_affiliation_string":"Authors with symbol indicate equal contribution","institution_ids":["https://openalex.org/I4210125814"]},{"raw_affiliation_string":"University of California San Diego, La Jolla, CA, USA","institution_ids":["https://openalex.org/I36258959"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5063880868","display_name":"Abigail C. Dommer","orcid":"https://orcid.org/0000-0003-4847-4136"},"institutions":[{"id":"https://openalex.org/I36258959","display_name":"University of California San Diego","ror":"https://ror.org/0168r3w48","country_code":"US","type":"education","lineage":["https://openalex.org/I36258959"]},{"id":"https://openalex.org/I4210125814","display_name":"Equilibrium Research","ror":"https://ror.org/03gcx9p86","country_code":"GB","type":"facility","lineage":["https://openalex.org/I4210125814"]}],"countries":["GB","US"],"is_corresponding":false,"raw_author_name":"Abigail C Dommer","raw_affiliation_strings":["Authors with symbol indicate equal contribution","University of California San Diego, La Jolla, CA, USA"],"affiliations":[{"raw_affiliation_string":"Authors with symbol indicate equal contribution","institution_ids":["https://openalex.org/I4210125814"]},{"raw_affiliation_string":"University of California San Diego, La Jolla, CA, USA","institution_ids":["https://openalex.org/I36258959"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5064176951","display_name":"Zied Gaieb","orcid":"https://orcid.org/0000-0002-7868-5412"},"institutions":[{"id":"https://openalex.org/I36258959","display_name":"University of California San Diego","ror":"https://ror.org/0168r3w48","country_code":"US","type":"education","lineage":["https://openalex.org/I36258959"]},{"id":"https://openalex.org/I4210125814","display_name":"Equilibrium Research","ror":"https://ror.org/03gcx9p86","country_code":"GB","type":"facility","lineage":["https://openalex.org/I4210125814"]}],"countries":["GB","US"],"is_corresponding":false,"raw_author_name":"Zied Gaieb","raw_affiliation_strings":["Authors with symbol indicate equal contribution","University of California San Diego, La Jolla, CA, USA"],"affiliations":[{"raw_affiliation_string":"Authors with symbol indicate equal contribution","institution_ids":["https://openalex.org/I4210125814"]},{"raw_affiliation_string":"University of California San Diego, La Jolla, CA, USA","institution_ids":["https://openalex.org/I36258959"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5058218127","display_name":"Em\u00edlia P. Barros","orcid":"https://orcid.org/0000-0001-9755-260X"},"institutions":[{"id":"https://openalex.org/I36258959","display_name":"University of California San Diego","ror":"https://ror.org/0168r3w48","country_code":"US","type":"education","lineage":["https://openalex.org/I36258959"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Emilia P Barros","raw_affiliation_strings":["University of California San Diego, La Jolla, CA, USA"],"affiliations":[{"raw_affiliation_string":"University of California San Diego, La Jolla, CA, USA","institution_ids":["https://openalex.org/I36258959"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5090468695","display_name":"Terra Sztain","orcid":"https://orcid.org/0000-0002-1327-8541"},"institutions":[{"id":"https://openalex.org/I36258959","display_name":"University of California San Diego","ror":"https://ror.org/0168r3w48","country_code":"US","type":"education","lineage":["https://openalex.org/I36258959"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Terra Sztain","raw_affiliation_strings":["University of California San Diego, La Jolla, CA, USA"],"affiliations":[{"raw_affiliation_string":"University of California San Diego, La Jolla, CA, USA","institution_ids":["https://openalex.org/I36258959"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5064401041","display_name":"Surl-Hee Ahn","orcid":"https://orcid.org/0000-0002-3422-805X"},"institutions":[{"id":"https://openalex.org/I36258959","display_name":"University of California San Diego","ror":"https://ror.org/0168r3w48","country_code":"US","type":"education","lineage":["https://openalex.org/I36258959"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Surl-Hee Ahn","raw_affiliation_strings":["University of California San Diego, La Jolla, CA, USA"],"affiliations":[{"raw_affiliation_string":"University of California San Diego, La Jolla, CA, USA","institution_ids":["https://openalex.org/I36258959"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5039703665","display_name":"Anda Trifan","orcid":"https://orcid.org/0000-0003-4808-9502"},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]},{"id":"https://openalex.org/I157725225","display_name":"University of Illinois Urbana-Champaign","ror":"https://ror.org/047426m28","country_code":"US","type":"education","lineage":["https://openalex.org/I157725225"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Anda Trifan","raw_affiliation_strings":["Argonne National Lab, Lemont, IL, USA","University of Illinois at Urbana-Champaign, Urbana, IL, USA"],"affiliations":[{"raw_affiliation_string":"Argonne National Lab, Lemont, IL, USA","institution_ids":["https://openalex.org/I1282105669"]},{"raw_affiliation_string":"University of Illinois at Urbana-Champaign, Urbana, IL, USA","institution_ids":["https://openalex.org/I157725225"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5059741659","display_name":"Alexander Brace","orcid":"https://orcid.org/0000-0001-9873-9177"},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Alexander Brace","raw_affiliation_strings":["Argonne National Lab, Lemont, IL, USA"],"affiliations":[{"raw_affiliation_string":"Argonne National Lab, Lemont, IL, USA","institution_ids":["https://openalex.org/I1282105669"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5067081047","display_name":"Anthony T. Bogetti","orcid":"https://orcid.org/0000-0003-0610-2879"},"institutions":[{"id":"https://openalex.org/I170201317","display_name":"University of Pittsburgh","ror":"https://ror.org/01an3r305","country_code":"US","type":"education","lineage":["https://openalex.org/I170201317"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Anthony T Bogetti","raw_affiliation_strings":["University of Pittsburgh, Pittsburgh, PA, USA"],"affiliations":[{"raw_affiliation_string":"University of Pittsburgh, Pittsburgh, PA, USA","institution_ids":["https://openalex.org/I170201317"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5088879250","display_name":"Austin Clyde","orcid":"https://orcid.org/0000-0002-3697-7070"},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]},{"id":"https://openalex.org/I39422238","display_name":"University of Illinois Chicago","ror":"https://ror.org/02mpq6x41","country_code":"US","type":"education","lineage":["https://openalex.org/I39422238"]},{"id":"https://openalex.org/I40347166","display_name":"University of Chicago","ror":"https://ror.org/024mw5h28","country_code":"US","type":"education","lineage":["https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Austin Clyde","raw_affiliation_strings":["Argonne National Lab, Lemont, IL, USA","University of Chicago, Chicago, IL, USA"],"affiliations":[{"raw_affiliation_string":"Argonne National Lab, Lemont, IL, USA","institution_ids":["https://openalex.org/I1282105669"]},{"raw_affiliation_string":"University of Chicago, Chicago, IL, USA","institution_ids":["https://openalex.org/I40347166","https://openalex.org/I39422238"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100710715","display_name":"Heng Ma","orcid":"https://orcid.org/0000-0002-7667-922X"},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Heng Ma","raw_affiliation_strings":["Argonne National Lab, Lemont, IL, USA"],"affiliations":[{"raw_affiliation_string":"Argonne National Lab, Lemont, IL, USA","institution_ids":["https://openalex.org/I1282105669"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5010460625","display_name":"Hyungro Lee","orcid":"https://orcid.org/0000-0002-4221-7094"},"institutions":[{"id":"https://openalex.org/I102322142","display_name":"Rutgers, The State University of New Jersey","ror":"https://ror.org/05vt9qd57","country_code":"US","type":"education","lineage":["https://openalex.org/I102322142"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Hyungro Lee","raw_affiliation_strings":["Rutgers University, Piscataway, NJ, USA"],"affiliations":[{"raw_affiliation_string":"Rutgers University, Piscataway, NJ, USA","institution_ids":["https://openalex.org/I102322142"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5009954932","display_name":"Matteo Turilli","orcid":"https://orcid.org/0000-0003-0527-1435"},"institutions":[{"id":"https://openalex.org/I102322142","display_name":"Rutgers, The State University of New Jersey","ror":"https://ror.org/05vt9qd57","country_code":"US","type":"education","lineage":["https://openalex.org/I102322142"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Matteo Turilli","raw_affiliation_strings":["Rutgers University, Piscataway, NJ, USA"],"affiliations":[{"raw_affiliation_string":"Rutgers University, Piscataway, NJ, USA","institution_ids":["https://openalex.org/I102322142"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5079670006","display_name":"Syma Khalid","orcid":"https://orcid.org/0000-0002-3694-5044"},"institutions":[{"id":"https://openalex.org/I43439940","display_name":"University of Southampton","ror":"https://ror.org/01ryk1543","country_code":"GB","type":"education","lineage":["https://openalex.org/I43439940"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Syma Khalid","raw_affiliation_strings":["University of Southampton, Southampton, UK"],"affiliations":[{"raw_affiliation_string":"University of Southampton, Southampton, UK","institution_ids":["https://openalex.org/I43439940"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5029475330","display_name":"Lillian T. Chong","orcid":"https://orcid.org/0000-0002-0590-483X"},"institutions":[{"id":"https://openalex.org/I170201317","display_name":"University of Pittsburgh","ror":"https://ror.org/01an3r305","country_code":"US","type":"education","lineage":["https://openalex.org/I170201317"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Lillian T Chong","raw_affiliation_strings":["University of Pittsburgh, Pittsburgh, PA, USA"],"affiliations":[{"raw_affiliation_string":"University of Pittsburgh, Pittsburgh, PA, USA","institution_ids":["https://openalex.org/I170201317"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5054766202","display_name":"Carlos Simmerling","orcid":"https://orcid.org/0000-0002-7252-4730"},"institutions":[{"id":"https://openalex.org/I59553526","display_name":"Stony Brook University","ror":"https://ror.org/05qghxh33","country_code":"US","type":"education","lineage":["https://openalex.org/I59553526"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Carlos Simmerling","raw_affiliation_strings":["Stony Brook University, Stony Brook, NY, USA"],"affiliations":[{"raw_affiliation_string":"Stony Brook University, Stony Brook, NY, USA","institution_ids":["https://openalex.org/I59553526"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5085416077","display_name":"David J. Hardy","orcid":"https://orcid.org/0000-0001-8533-1367"},"institutions":[{"id":"https://openalex.org/I157725225","display_name":"University of Illinois Urbana-Champaign","ror":"https://ror.org/047426m28","country_code":"US","type":"education","lineage":["https://openalex.org/I157725225"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"David J Hardy","raw_affiliation_strings":["University of Illinois at Urbana-Champaign, Urbana, IL, USA"],"affiliations":[{"raw_affiliation_string":"University of Illinois at Urbana-Champaign, Urbana, IL, USA","institution_ids":["https://openalex.org/I157725225"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5112632931","display_name":"Julio DC Maia","orcid":null},"institutions":[{"id":"https://openalex.org/I157725225","display_name":"University of Illinois Urbana-Champaign","ror":"https://ror.org/047426m28","country_code":"US","type":"education","lineage":["https://openalex.org/I157725225"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Julio DC Maia","raw_affiliation_strings":["University of Illinois at Urbana-Champaign, Urbana, IL, USA"],"affiliations":[{"raw_affiliation_string":"University of Illinois at Urbana-Champaign, Urbana, IL, USA","institution_ids":["https://openalex.org/I157725225"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5056552672","display_name":"J. C. Phillips","orcid":"https://orcid.org/0000-0002-2296-3591"},"institutions":[{"id":"https://openalex.org/I157725225","display_name":"University of Illinois Urbana-Champaign","ror":"https://ror.org/047426m28","country_code":"US","type":"education","lineage":["https://openalex.org/I157725225"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"James C Phillips","raw_affiliation_strings":["University of Illinois at Urbana-Champaign, Urbana, IL, USA"],"affiliations":[{"raw_affiliation_string":"University of Illinois at Urbana-Champaign, Urbana, IL, USA","institution_ids":["https://openalex.org/I157725225"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5051695509","display_name":"Thorsten Kurth","orcid":"https://orcid.org/0000-0003-0832-6198"},"institutions":[{"id":"https://openalex.org/I4210127875","display_name":"Nvidia (United States)","ror":"https://ror.org/03jdj4y14","country_code":"US","type":"company","lineage":["https://openalex.org/I4210127875"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Thorsten Kurth","raw_affiliation_strings":["NVIDIA Corporation, Santa Clara, CA, USA"],"affiliations":[{"raw_affiliation_string":"NVIDIA Corporation, Santa Clara, CA, USA","institution_ids":["https://openalex.org/I4210127875"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5111766809","display_name":"Abraham C. Stern","orcid":null},"institutions":[{"id":"https://openalex.org/I4210127875","display_name":"Nvidia (United States)","ror":"https://ror.org/03jdj4y14","country_code":"US","type":"company","lineage":["https://openalex.org/I4210127875"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Abraham C Stern","raw_affiliation_strings":["NVIDIA Corporation, Santa Clara, CA, USA"],"affiliations":[{"raw_affiliation_string":"NVIDIA Corporation, Santa Clara, CA, USA","institution_ids":["https://openalex.org/I4210127875"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5032285655","display_name":"Lei Huang","orcid":"https://orcid.org/0000-0002-4225-9200"},"institutions":[{"id":"https://openalex.org/I4388891828","display_name":"Texas Advanced Computing Center","ror":"https://ror.org/00xg4bh43","country_code":null,"type":"facility","lineage":["https://openalex.org/I4388891828","https://openalex.org/I86519309"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Lei Huang","raw_affiliation_strings":["Texas Advanced Computing Center, Austin, TX, USA"],"affiliations":[{"raw_affiliation_string":"Texas Advanced Computing Center, Austin, TX, USA","institution_ids":["https://openalex.org/I4388891828"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5061731648","display_name":"John D. McCalpin","orcid":"https://orcid.org/0000-0002-2535-1355"},"institutions":[{"id":"https://openalex.org/I4388891828","display_name":"Texas Advanced Computing Center","ror":"https://ror.org/00xg4bh43","country_code":null,"type":"facility","lineage":["https://openalex.org/I4388891828","https://openalex.org/I86519309"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"John D McCalpin","raw_affiliation_strings":["Texas Advanced Computing Center, Austin, TX, USA"],"affiliations":[{"raw_affiliation_string":"Texas Advanced Computing Center, Austin, TX, USA","institution_ids":["https://openalex.org/I4388891828"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069831701","display_name":"Mahidhar Tatineni","orcid":"https://orcid.org/0009-0003-0709-090X"},"institutions":[{"id":"https://openalex.org/I181653535","display_name":"San Diego Supercomputer Center","ror":"https://ror.org/04mg3nk07","country_code":"US","type":"facility","lineage":["https://openalex.org/I181653535","https://openalex.org/I36258959"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Mahidhar Tatineni","raw_affiliation_strings":["San Diego Supercomputing Center, La Jolla, CA, USA"],"affiliations":[{"raw_affiliation_string":"San Diego Supercomputing Center, La Jolla, CA, USA","institution_ids":["https://openalex.org/I181653535"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069058332","display_name":"Tom Gibbs","orcid":"https://orcid.org/0000-0002-9196-5830"},"institutions":[{"id":"https://openalex.org/I4210127875","display_name":"Nvidia (United States)","ror":"https://ror.org/03jdj4y14","country_code":"US","type":"company","lineage":["https://openalex.org/I4210127875"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Tom Gibbs","raw_affiliation_strings":["NVIDIA Corporation, Santa Clara, CA, USA"],"affiliations":[{"raw_affiliation_string":"NVIDIA Corporation, Santa Clara, CA, USA","institution_ids":["https://openalex.org/I4210127875"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048680880","display_name":"John E. Stone","orcid":"https://orcid.org/0000-0001-7215-762X"},"institutions":[{"id":"https://openalex.org/I157725225","display_name":"University of Illinois Urbana-Champaign","ror":"https://ror.org/047426m28","country_code":"US","type":"education","lineage":["https://openalex.org/I157725225"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"John E Stone","raw_affiliation_strings":["University of Illinois at Urbana-Champaign, Urbana, IL, USA"],"affiliations":[{"raw_affiliation_string":"University of Illinois at Urbana-Champaign, Urbana, IL, USA","institution_ids":["https://openalex.org/I157725225"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5038763846","display_name":"Shantenu Jha","orcid":"https://orcid.org/0000-0002-5040-026X"},"institutions":[{"id":"https://openalex.org/I102322142","display_name":"Rutgers, The State University of New Jersey","ror":"https://ror.org/05vt9qd57","country_code":"US","type":"education","lineage":["https://openalex.org/I102322142"]},{"id":"https://openalex.org/I200870766","display_name":"Brookhaven National Laboratory","ror":"https://ror.org/02ex6cf31","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I200870766","https://openalex.org/I39565521","https://openalex.org/I4210142672"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Shantenu Jha","raw_affiliation_strings":["Brookhaven National Lab, Upton, NY, USA","Rutgers University, Piscataway, NJ, USA"],"affiliations":[{"raw_affiliation_string":"Brookhaven National Lab, Upton, NY, USA","institution_ids":["https://openalex.org/I200870766"]},{"raw_affiliation_string":"Rutgers University, Piscataway, NJ, USA","institution_ids":["https://openalex.org/I102322142"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5028188095","display_name":"Arvind Ramanathan","orcid":"https://orcid.org/0000-0002-1622-5488"},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Arvind Ramanathan","raw_affiliation_strings":["Argonne National Lab, Lemont, IL, USA"],"affiliations":[{"raw_affiliation_string":"Argonne National Lab, Lemont, IL, USA","institution_ids":["https://openalex.org/I1282105669"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5081468273","display_name":"Rommie E. Amaro","orcid":null},"institutions":[{"id":"https://openalex.org/I36258959","display_name":"University of California San Diego","ror":"https://ror.org/0168r3w48","country_code":"US","type":"education","lineage":["https://openalex.org/I36258959"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Rommie E Amaro","raw_affiliation_strings":["University of California San Diego, La Jolla, CA, USA"],"affiliations":[{"raw_affiliation_string":"University of California San Diego, La Jolla, CA, USA","institution_ids":["https://openalex.org/I36258959"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":29,"corresponding_author_ids":["https://openalex.org/A5028188095","https://openalex.org/A5081468273"],"corresponding_institution_ids":["https://openalex.org/I1282105669","https://openalex.org/I36258959"],"apc_list":null,"apc_paid":null,"fwci":9.2277,"has_fulltext":false,"cited_by_count":179,"citation_normalized_percentile":{"value":0.98391206,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":100},"biblio":{"volume":"35","issue":"5","first_page":"432","last_page":"451"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10118","display_name":"SARS-CoV-2 and COVID-19 Research","score":0.9987000226974487,"subfield":{"id":"https://openalex.org/subfields/2725","display_name":"Infectious Diseases"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},"topics":[{"id":"https://openalex.org/T10118","display_name":"SARS-CoV-2 and COVID-19 Research","score":0.9987000226974487,"subfield":{"id":"https://openalex.org/subfields/2725","display_name":"Infectious Diseases"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T12859","display_name":"Cell Image Analysis Techniques","score":0.98580002784729,"subfield":{"id":"https://openalex.org/subfields/1304","display_name":"Biophysics"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10407","display_name":"Lipid Membrane Structure and Behavior","score":0.9847000241279602,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/spike","display_name":"Spike (software development)","score":0.7719359993934631},{"id":"https://openalex.org/keywords/dynamics","display_name":"Dynamics (music)","score":0.5840327739715576},{"id":"https://openalex.org/keywords/severe-acute-respiratory-syndrome-coronavirus-2","display_name":"Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)","score":0.4347279667854309},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.3888523578643799},{"id":"https://openalex.org/keywords/coronavirus-disease-2019","display_name":"Coronavirus disease 2019 (COVID-19)","score":0.37121766805648804},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.3286028802394867},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.14239203929901123},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.08930182456970215}],"concepts":[{"id":"https://openalex.org/C2781390188","wikidata":"https://www.wikidata.org/wiki/Q25203449","display_name":"Spike (software development)","level":2,"score":0.7719359993934631},{"id":"https://openalex.org/C145912823","wikidata":"https://www.wikidata.org/wiki/Q113558","display_name":"Dynamics (music)","level":2,"score":0.5840327739715576},{"id":"https://openalex.org/C3007834351","wikidata":"https://www.wikidata.org/wiki/Q82069695","display_name":"Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)","level":5,"score":0.4347279667854309},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3888523578643799},{"id":"https://openalex.org/C3008058167","wikidata":"https://www.wikidata.org/wiki/Q84263196","display_name":"Coronavirus disease 2019 (COVID-19)","level":4,"score":0.37121766805648804},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3286028802394867},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.14239203929901123},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.08930182456970215},{"id":"https://openalex.org/C24890656","wikidata":"https://www.wikidata.org/wiki/Q82811","display_name":"Acoustics","level":1,"score":0.0},{"id":"https://openalex.org/C2779134260","wikidata":"https://www.wikidata.org/wiki/Q12136","display_name":"Disease","level":2,"score":0.0},{"id":"https://openalex.org/C142724271","wikidata":"https://www.wikidata.org/wiki/Q7208","display_name":"Pathology","level":1,"score":0.0},{"id":"https://openalex.org/C115903868","wikidata":"https://www.wikidata.org/wiki/Q80993","display_name":"Software engineering","level":1,"score":0.0},{"id":"https://openalex.org/C524204448","wikidata":"https://www.wikidata.org/wiki/Q788926","display_name":"Infectious disease (medical specialty)","level":3,"score":0.0}],"mesh":[],"locations_count":5,"locations":[{"id":"doi:10.1177/10943420211006452","is_oa":true,"landing_page_url":"https://doi.org/10.1177/10943420211006452","pdf_url":null,"source":{"id":"https://openalex.org/S60606485","display_name":"The International Journal of High Performance Computing Applications","issn_l":"1094-3420","issn":["1094-3420","1741-2846"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320017","host_organization_name":"SAGE Publishing","host_organization_lineage":["https://openalex.org/P4310320017"],"host_organization_lineage_names":["SAGE Publishing"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The International Journal of High Performance Computing Applications","raw_type":"journal-article"},{"id":"pmid:38603008","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38603008","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The international journal of high performance computing applications","raw_type":null},{"id":"pmh:oai:eprints.soton.ac.uk:450827","is_oa":false,"landing_page_url":"https://eprints.soton.ac.uk/450827/","pdf_url":null,"source":{"id":"https://openalex.org/S4306401019","display_name":"ePrints Soton (University of Southampton)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I43439940","host_organization_name":"University of Southampton","host_organization_lineage":["https://openalex.org/I43439940"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Article"},{"id":"pmh:oai:osti.gov:1788054","is_oa":true,"landing_page_url":"https://www.osti.gov/biblio/1788054","pdf_url":null,"source":{"id":"https://openalex.org/S4306402487","display_name":"OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I139351228","host_organization_name":"Office of Scientific and Technical Information","host_organization_lineage":["https://openalex.org/I139351228"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null},{"id":"pmh:oai:pubmedcentral.nih.gov:8064023","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/8064023","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Int J High Perform Comput Appl","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1177/10943420211006452","is_oa":true,"landing_page_url":"https://doi.org/10.1177/10943420211006452","pdf_url":null,"source":{"id":"https://openalex.org/S60606485","display_name":"The International Journal of High Performance Computing Applications","issn_l":"1094-3420","issn":["1094-3420","1741-2846"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320017","host_organization_name":"SAGE Publishing","host_organization_lineage":["https://openalex.org/P4310320017"],"host_organization_lineage_names":["SAGE Publishing"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The International Journal of High Performance Computing Applications","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G188635929","display_name":null,"funder_award_id":"GM132826","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"}],"funders":[{"id":"https://openalex.org/F4320337354","display_name":"National Institute of General Medical Sciences","ror":"https://ror.org/04q48ey07"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":78,"referenced_works":["https://openalex.org/W1969017401","https://openalex.org/W1976499671","https://openalex.org/W1981115969","https://openalex.org/W1981338975","https://openalex.org/W1990771438","https://openalex.org/W2001398410","https://openalex.org/W2004383436","https://openalex.org/W2004822259","https://openalex.org/W2010822348","https://openalex.org/W2021064626","https://openalex.org/W2021520922","https://openalex.org/W2029667189","https://openalex.org/W2056672534","https://openalex.org/W2057448845","https://openalex.org/W2058971275","https://openalex.org/W2060201803","https://openalex.org/W2065283382","https://openalex.org/W2106140689","https://openalex.org/W2109154308","https://openalex.org/W2110507597","https://openalex.org/W2123859357","https://openalex.org/W2125872855","https://openalex.org/W2143848552","https://openalex.org/W2150981663","https://openalex.org/W2155201844","https://openalex.org/W2158476854","https://openalex.org/W2187089797","https://openalex.org/W2199743453","https://openalex.org/W2313116527","https://openalex.org/W2334531949","https://openalex.org/W2528003530","https://openalex.org/W2556565974","https://openalex.org/W2891228925","https://openalex.org/W2898094195","https://openalex.org/W2904535843","https://openalex.org/W2906138391","https://openalex.org/W2913924416","https://openalex.org/W2913977622","https://openalex.org/W2915159619","https://openalex.org/W2927778654","https://openalex.org/W2942754201","https://openalex.org/W2953302413","https://openalex.org/W2963383782","https://openalex.org/W2968909424","https://openalex.org/W2969072345","https://openalex.org/W2997905860","https://openalex.org/W3000999892","https://openalex.org/W3003159499","https://openalex.org/W3007221501","https://openalex.org/W3007643904","https://openalex.org/W3009335299","https://openalex.org/W3010441732","https://openalex.org/W3014347154","https://openalex.org/W3021183041","https://openalex.org/W3023376619","https://openalex.org/W3034665372","https://openalex.org/W3035402358","https://openalex.org/W3039317160","https://openalex.org/W3046751266","https://openalex.org/W3047099704","https://openalex.org/W3048714202","https://openalex.org/W3049142173","https://openalex.org/W3058836816","https://openalex.org/W3065141030","https://openalex.org/W3080555361","https://openalex.org/W3083130172","https://openalex.org/W3084856705","https://openalex.org/W3087060430","https://openalex.org/W3088579397","https://openalex.org/W3091679270","https://openalex.org/W3103261964","https://openalex.org/W3106674684","https://openalex.org/W3141032579","https://openalex.org/W3202433082","https://openalex.org/W4238826819","https://openalex.org/W4244429993","https://openalex.org/W4297683907","https://openalex.org/W6912367998"],"related_works":["https://openalex.org/W4206669628","https://openalex.org/W4205317059","https://openalex.org/W4224279380","https://openalex.org/W3176864053","https://openalex.org/W4206651655","https://openalex.org/W4206548596","https://openalex.org/W4292098121","https://openalex.org/W4210433452","https://openalex.org/W3036314732","https://openalex.org/W3084808338"],"abstract_inverted_index":{"We":[0,19,76,118],"develop":[1],"a":[2,49,56],"generalizable":[3],"AI-driven":[4],"workflow":[5,22,40],"that":[6],"leverages":[7],"heterogeneous":[8],"HPC":[9],"resources":[10],"to":[11,23,141],"explore":[12],"the":[13,25,30,34,83,86,91,98,101,104,107,111,114,132,135],"time-dependent":[14],"dynamics":[15,47],"of":[16,27,29,45,51,85,93,100,106,138],"molecular":[17,148],"systems.":[18,149],"use":[20],"this":[21],"investigate":[24],"mechanisms":[26],"infectivity":[28,99],"SARS-CoV-2":[31,58,145],"spike":[32,46,94,112],"protein,":[33],"main":[35],"viral":[36,59],"infection":[37],"machinery.":[38],"Our":[39],"enables":[41],"more":[42],"efficient":[43],"investigation":[44],"in":[48,96,144],"variety":[50],"complex":[52],"environments,":[53],"including":[54,82],"within":[55],"complete":[57],"envelope":[60],"simulation,":[61],"which":[62],"contains":[63],"305":[64],"million":[65],"atoms":[66],"and":[67,103,113,130,146],"shows":[68],"strong":[69],"scaling":[70],"on":[71],"ORNL":[72],"Summit":[73],"using":[74],"NAMD.":[75],"present":[77],"several":[78],"novel":[79],"scientific":[80],"discoveries,":[81],"elucidation":[84],"spike's":[87],"full":[88],"glycan":[89],"shield,":[90],"role":[92],"glycans":[95],"modulating":[97],"virus,":[102],"characterization":[105],"flexible":[108],"interactions":[109],"between":[110],"human":[115],"ACE2":[116],"receptor.":[117],"also":[119],"demonstrate":[120],"how":[121],"AI":[122],"can":[123],"accelerate":[124],"conformational":[125],"sampling":[126],"across":[127],"different":[128],"systems":[129],"pave":[131],"way":[133],"for":[134],"future":[136],"application":[137],"such":[139],"methods":[140],"additional":[142],"studies":[143],"other":[147]},"counts_by_year":[{"year":2026,"cited_by_count":8},{"year":2025,"cited_by_count":27},{"year":2024,"cited_by_count":25},{"year":2023,"cited_by_count":31},{"year":2022,"cited_by_count":45},{"year":2021,"cited_by_count":41},{"year":2020,"cited_by_count":2}],"updated_date":"2026-04-12T07:58:50.170612","created_date":"2025-10-10T00:00:00"}