{"id":"https://openalex.org/W4281628064","doi":"https://doi.org/10.1021/acs.jcim.2c00350","title":"Singular Interface Dynamics of the SARS-CoV-2 Delta Variant Explained with Contact Perturbation Analysis","display_name":"Singular Interface Dynamics of the SARS-CoV-2 Delta Variant Explained with Contact Perturbation Analysis","publication_year":2022,"publication_date":"2022-06-06","ids":{"openalex":"https://openalex.org/W4281628064","doi":"https://doi.org/10.1021/acs.jcim.2c00350","pmid":"https://pubmed.ncbi.nlm.nih.gov/35754360","pmcid":"https://www.ncbi.nlm.nih.gov/pmc/articles/9199437"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.2c00350","doi":"https://doi.org/10.1021/acs.jcim.2c00350","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c00350","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-2","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1021/acs.jcim.2c00350","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5043508936","display_name":"Aria Gheeraert","orcid":"https://orcid.org/0000-0001-7493-8702","observed_orcids":["https://orcid.org/0000-0001-7493-8702"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I4405277335","display_name":"Le LAMA","ror":"https://ror.org/02b1pky17","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I4405277335","https://openalex.org/I70900168"]},{"id":"https://openalex.org/I70900168","display_name":"Universit\u00e9 Savoie Mont Blanc","ror":"https://ror.org/04gqg1a07","country_code":"FR","type":"education","lineage":["https://openalex.org/I70900168"]},{"id":"https://openalex.org/I9360294","display_name":"University of Bologna","ror":"https://ror.org/01111rn36","country_code":"IT","type":"education","lineage":["https://openalex.org/I9360294"]}],"countries":["FR","IT"],"is_corresponding":false,"raw_author_name":"Aria Gheeraert","raw_affiliation_strings":["Dipartimento di Chimica Industriale \u201cToso Montanari\u201d, Universit\u00e1 degli Studi di Bologna, Viale del Risorgimento 4, I-40136 Bologna, Italy","Laboratoire de Math\u00e9matiques (LAMA), Universit\u00e9 Savoie Mont Blanc, CNRS, 73376 Le Bourget du Lac, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dipartimento di Chimica Industriale \u201cToso Montanari\u201d, Universit\u00e1 degli Studi di Bologna, Viale del Risorgimento 4, I-40136 Bologna, Italy","institution_ids":["https://openalex.org/I9360294"]},{"raw_affiliation_string":"Laboratoire de Math\u00e9matiques (LAMA), Universit\u00e9 Savoie Mont Blanc, CNRS, 73376 Le Bourget du Lac, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4405277335","https://openalex.org/I70900168"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5033058854","display_name":"Laurent Vuillon","orcid":"https://orcid.org/0000-0002-3707-659X","observed_orcids":["https://orcid.org/0000-0002-3707-659X"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I4405277335","display_name":"Le LAMA","ror":"https://ror.org/02b1pky17","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I4405277335","https://openalex.org/I70900168"]},{"id":"https://openalex.org/I70900168","display_name":"Universit\u00e9 Savoie Mont Blanc","ror":"https://ror.org/04gqg1a07","country_code":"FR","type":"education","lineage":["https://openalex.org/I70900168"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Laurent Vuillon","raw_affiliation_strings":["Laboratoire de Math\u00e9matiques (LAMA), Universit\u00e9 Savoie Mont Blanc, CNRS, 73376 Le Bourget du Lac, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratoire de Math\u00e9matiques (LAMA), Universit\u00e9 Savoie Mont Blanc, CNRS, 73376 Le Bourget du Lac, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4405277335","https://openalex.org/I70900168"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5029378838","display_name":"Laurent Chaloin","orcid":"https://orcid.org/0000-0002-5757-5804","observed_orcids":["https://orcid.org/0000-0002-5757-5804"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I4210140640","display_name":"Institut de Recherche en Infectiologie de Montpellier","ror":"https://ror.org/036eg1q44","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I19894307","https://openalex.org/I4210137371","https://openalex.org/I4210139971","https://openalex.org/I4210140640"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Laurent Chaloin","raw_affiliation_strings":["Institut de Recherche en Infectiologie de Montpellier (IRIM), Universit\u00e9 Montpellier, CNRS, 34293 Montpellier, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institut de Recherche en Infectiologie de Montpellier (IRIM), Universit\u00e9 Montpellier, CNRS, 34293 Montpellier, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4210140640"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5063985640","display_name":"Olivier Moncorg\u00e9","orcid":"https://orcid.org/0000-0003-0512-1824","observed_orcids":["https://orcid.org/0000-0003-0512-1824"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I4210140640","display_name":"Institut de Recherche en Infectiologie de Montpellier","ror":"https://ror.org/036eg1q44","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I19894307","https://openalex.org/I4210137371","https://openalex.org/I4210139971","https://openalex.org/I4210140640"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Olivier Moncorg\u00e9","raw_affiliation_strings":["Institut de Recherche en Infectiologie de Montpellier (IRIM), Universit\u00e9 Montpellier, CNRS, 34293 Montpellier, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institut de Recherche en Infectiologie de Montpellier (IRIM), Universit\u00e9 Montpellier, CNRS, 34293 Montpellier, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4210140640"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5066965523","display_name":"Thibaut V\u00e9ry","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I4405255064","display_name":"Institut du d\u00e9veloppement et des ressources en informatique scientifique","ror":"https://ror.org/02jz7m443","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I277688954","https://openalex.org/I4405255064"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Thibaut Very","raw_affiliation_strings":["Institut du D\u00e9veloppement et des Ressources en Informatique Scientifique (IDRIS), CNRS, rue John von Neumann, BP 167, 91403 Orsay cedex, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institut du D\u00e9veloppement et des Ressources en Informatique Scientifique (IDRIS), CNRS, rue John von Neumann, BP 167, 91403 Orsay cedex, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4405255064"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5037146137","display_name":"Serge P\u00e9rez","orcid":"https://orcid.org/0000-0003-3464-5352","observed_orcids":["https://orcid.org/0000-0003-3464-5352"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I4210086338","display_name":"Centre de Recherches sur les Macromol\u00e9cules V\u00e9g\u00e9tales","ror":"https://ror.org/0003ege03","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I4210086338","https://openalex.org/I4210128300","https://openalex.org/I899635006"]},{"id":"https://openalex.org/I899635006","display_name":"Universit\u00e9 Grenoble Alpes","ror":"https://ror.org/02rx3b187","country_code":"FR","type":"education","lineage":["https://openalex.org/I899635006"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Serge Perez","raw_affiliation_strings":["CERMAV, University Grenoble Alpes, CNRS, 38000 Grenoble, France"],"raw_orcid":"https://orcid.org/0000-0003-3464-5352","affiliations":[{"raw_affiliation_string":"CERMAV, University Grenoble Alpes, CNRS, 38000 Grenoble, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4210086338","https://openalex.org/I899635006"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5091760589","display_name":"Vincent Leroux","orcid":"https://orcid.org/0000-0002-4142-0883","observed_orcids":["https://orcid.org/0000-0002-4142-0883"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I1326498283","display_name":"Institut national de recherche en sciences et technologies du num\u00e9rique","ror":"https://ror.org/02kvxyf05","country_code":"FR","type":"government","lineage":["https://openalex.org/I1326498283"]},{"id":"https://openalex.org/I4210121838","display_name":"Laboratoire Lorrain de Recherche en Informatique et ses Applications","ror":"https://ror.org/02vnf0c38","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1326498283","https://openalex.org/I277688954","https://openalex.org/I4210107720","https://openalex.org/I4210121838","https://openalex.org/I4210159245","https://openalex.org/I90183372"]},{"id":"https://openalex.org/I4405259729","display_name":"CAPSID: Computational Algorithms for Protein Structures and Interactions","ror":"https://ror.org/02m9pkf41","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1326498283","https://openalex.org/I277688954","https://openalex.org/I4210107720","https://openalex.org/I4210121838","https://openalex.org/I4210127166","https://openalex.org/I4210159245","https://openalex.org/I4405259729","https://openalex.org/I90183372"]},{"id":"https://openalex.org/I90183372","display_name":"Universit\u00e9 de Lorraine","ror":"https://ror.org/04vfs2w97","country_code":"FR","type":"education","lineage":["https://openalex.org/I90183372"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Vincent Leroux","raw_affiliation_strings":["Inria, LORIA, University of Lorraine, CNRS, F-54000 Nancy, France","Computational Algorithms for Protein Structures and Interactions"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Inria, LORIA, University of Lorraine, CNRS, F-54000 Nancy, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I1326498283","https://openalex.org/I4210121838","https://openalex.org/I90183372"]},{"raw_affiliation_string":"Computational Algorithms for Protein Structures and Interactions","institution_ids":["https://openalex.org/I4405259729"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5067298493","display_name":"Isaure Chauvot de Beauch\u00eane","orcid":"https://orcid.org/0000-0002-7035-3042","observed_orcids":["https://orcid.org/0000-0002-7035-3042"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I1326498283","display_name":"Institut national de recherche en sciences et technologies du num\u00e9rique","ror":"https://ror.org/02kvxyf05","country_code":"FR","type":"government","lineage":["https://openalex.org/I1326498283"]},{"id":"https://openalex.org/I4210121838","display_name":"Laboratoire Lorrain de Recherche en Informatique et ses Applications","ror":"https://ror.org/02vnf0c38","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1326498283","https://openalex.org/I277688954","https://openalex.org/I4210107720","https://openalex.org/I4210121838","https://openalex.org/I4210159245","https://openalex.org/I90183372"]},{"id":"https://openalex.org/I4405259729","display_name":"CAPSID: Computational Algorithms for Protein Structures and Interactions","ror":"https://ror.org/02m9pkf41","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1326498283","https://openalex.org/I277688954","https://openalex.org/I4210107720","https://openalex.org/I4210121838","https://openalex.org/I4210127166","https://openalex.org/I4210159245","https://openalex.org/I4405259729","https://openalex.org/I90183372"]},{"id":"https://openalex.org/I90183372","display_name":"Universit\u00e9 de Lorraine","ror":"https://ror.org/04vfs2w97","country_code":"FR","type":"education","lineage":["https://openalex.org/I90183372"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Isaure Chauvot de Beauch\u00eane","raw_affiliation_strings":["Inria, LORIA, University of Lorraine, CNRS, F-54000 Nancy, France","Computational Algorithms for Protein Structures and Interactions"],"raw_orcid":"https://orcid.org/0000-0002-7035-3042","affiliations":[{"raw_affiliation_string":"Inria, LORIA, University of Lorraine, CNRS, F-54000 Nancy, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I1326498283","https://openalex.org/I4210121838","https://openalex.org/I90183372"]},{"raw_affiliation_string":"Computational Algorithms for Protein Structures and Interactions","institution_ids":["https://openalex.org/I4405259729"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5081803847","display_name":"Dominique Mias\u2010Lucquin","orcid":"https://orcid.org/0000-0002-9967-937X","observed_orcids":["https://orcid.org/0000-0002-9967-937X"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I1326498283","display_name":"Institut national de recherche en sciences et technologies du num\u00e9rique","ror":"https://ror.org/02kvxyf05","country_code":"FR","type":"government","lineage":["https://openalex.org/I1326498283"]},{"id":"https://openalex.org/I4210121838","display_name":"Laboratoire Lorrain de Recherche en Informatique et ses Applications","ror":"https://ror.org/02vnf0c38","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1326498283","https://openalex.org/I277688954","https://openalex.org/I4210107720","https://openalex.org/I4210121838","https://openalex.org/I4210159245","https://openalex.org/I90183372"]},{"id":"https://openalex.org/I4405259729","display_name":"CAPSID: Computational Algorithms for Protein Structures and Interactions","ror":"https://ror.org/02m9pkf41","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1326498283","https://openalex.org/I277688954","https://openalex.org/I4210107720","https://openalex.org/I4210121838","https://openalex.org/I4210127166","https://openalex.org/I4210159245","https://openalex.org/I4405259729","https://openalex.org/I90183372"]},{"id":"https://openalex.org/I90183372","display_name":"Universit\u00e9 de Lorraine","ror":"https://ror.org/04vfs2w97","country_code":"FR","type":"education","lineage":["https://openalex.org/I90183372"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Dominique Mias-Lucquin","raw_affiliation_strings":["Inria, LORIA, University of Lorraine, CNRS, F-54000 Nancy, France","Computational Algorithms for Protein Structures and Interactions"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Inria, LORIA, University of Lorraine, CNRS, F-54000 Nancy, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I1326498283","https://openalex.org/I4210121838","https://openalex.org/I90183372"]},{"raw_affiliation_string":"Computational Algorithms for Protein Structures and Interactions","institution_ids":["https://openalex.org/I4405259729"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5015598896","display_name":"Marie\u2010Dominique Devignes","orcid":"https://orcid.org/0000-0002-0399-8713","observed_orcids":["https://orcid.org/0000-0002-0399-8713"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I1326498283","display_name":"Institut national de recherche en sciences et technologies du num\u00e9rique","ror":"https://ror.org/02kvxyf05","country_code":"FR","type":"government","lineage":["https://openalex.org/I1326498283"]},{"id":"https://openalex.org/I4210121838","display_name":"Laboratoire Lorrain de Recherche en Informatique et ses Applications","ror":"https://ror.org/02vnf0c38","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1326498283","https://openalex.org/I277688954","https://openalex.org/I4210107720","https://openalex.org/I4210121838","https://openalex.org/I4210159245","https://openalex.org/I90183372"]},{"id":"https://openalex.org/I4405259729","display_name":"CAPSID: Computational Algorithms for Protein Structures and Interactions","ror":"https://ror.org/02m9pkf41","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1326498283","https://openalex.org/I277688954","https://openalex.org/I4210107720","https://openalex.org/I4210121838","https://openalex.org/I4210127166","https://openalex.org/I4210159245","https://openalex.org/I4405259729","https://openalex.org/I90183372"]},{"id":"https://openalex.org/I90183372","display_name":"Universit\u00e9 de Lorraine","ror":"https://ror.org/04vfs2w97","country_code":"FR","type":"education","lineage":["https://openalex.org/I90183372"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Marie-Dominique Devignes","raw_affiliation_strings":["Inria, LORIA, University of Lorraine, CNRS, F-54000 Nancy, France","Computational Algorithms for Protein Structures and Interactions"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Inria, LORIA, University of Lorraine, CNRS, F-54000 Nancy, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I1326498283","https://openalex.org/I4210121838","https://openalex.org/I90183372"]},{"raw_affiliation_string":"Computational Algorithms for Protein Structures and Interactions","institution_ids":["https://openalex.org/I4405259729"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5072082066","display_name":"Ivan Rivalta","orcid":"https://orcid.org/0000-0002-1208-602X","observed_orcids":["https://orcid.org/0000-0002-1208-602X"]},"institutions":[{"id":"https://openalex.org/I113428412","display_name":"\u00c9cole Normale Sup\u00e9rieure de Lyon","ror":"https://ror.org/04zmssz18","country_code":"FR","type":"education","lineage":["https://openalex.org/I113428412","https://openalex.org/I203339264"]},{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I4210130154","display_name":"Laboratoire de Chimie","ror":"https://ror.org/02gaw1s20","country_code":"FR","type":"facility","lineage":["https://openalex.org/I100532134","https://openalex.org/I113428412","https://openalex.org/I1294671590","https://openalex.org/I203339264","https://openalex.org/I4210130154"]},{"id":"https://openalex.org/I9360294","display_name":"University of Bologna","ror":"https://ror.org/01111rn36","country_code":"IT","type":"education","lineage":["https://openalex.org/I9360294"]}],"countries":["FR","IT"],"is_corresponding":true,"raw_author_name":"Ivan Rivalta","raw_affiliation_strings":["Dipartimento di Chimica Industriale \u201cToso Montanari\u201d, Universit\u00e1 degli Studi di Bologna, Viale del Risorgimento 4, I-40136 Bologna, Italy","ENSL, CNRS, Laboratoire de Chimie UMR 5182, 46 all\u00e9e d\u2019Italie, 69364 Lyon, France"],"raw_orcid":"https://orcid.org/0000-0002-1208-602X","affiliations":[{"raw_affiliation_string":"Dipartimento di Chimica Industriale \u201cToso Montanari\u201d, Universit\u00e1 degli Studi di Bologna, Viale del Risorgimento 4, I-40136 Bologna, Italy","institution_ids":["https://openalex.org/I9360294"]},{"raw_affiliation_string":"ENSL, CNRS, Laboratoire de Chimie UMR 5182, 46 all\u00e9e d\u2019Italie, 69364 Lyon, France","institution_ids":["https://openalex.org/I113428412","https://openalex.org/I1294671590","https://openalex.org/I4210130154"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5037019808","display_name":"Bernard Maigret","orcid":"https://orcid.org/0000-0002-1983-1950","observed_orcids":["https://orcid.org/0000-0002-1983-1950"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I1326498283","display_name":"Institut national de recherche en sciences et technologies du num\u00e9rique","ror":"https://ror.org/02kvxyf05","country_code":"FR","type":"government","lineage":["https://openalex.org/I1326498283"]},{"id":"https://openalex.org/I4210121838","display_name":"Laboratoire Lorrain de Recherche en Informatique et ses Applications","ror":"https://ror.org/02vnf0c38","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1326498283","https://openalex.org/I277688954","https://openalex.org/I4210107720","https://openalex.org/I4210121838","https://openalex.org/I4210159245","https://openalex.org/I90183372"]},{"id":"https://openalex.org/I4405259729","display_name":"CAPSID: Computational Algorithms for Protein Structures and Interactions","ror":"https://ror.org/02m9pkf41","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1326498283","https://openalex.org/I277688954","https://openalex.org/I4210107720","https://openalex.org/I4210121838","https://openalex.org/I4210127166","https://openalex.org/I4210159245","https://openalex.org/I4405259729","https://openalex.org/I90183372"]},{"id":"https://openalex.org/I90183372","display_name":"Universit\u00e9 de Lorraine","ror":"https://ror.org/04vfs2w97","country_code":"FR","type":"education","lineage":["https://openalex.org/I90183372"]}],"countries":["FR"],"is_corresponding":true,"raw_author_name":"Bernard Maigret","raw_affiliation_strings":["Inria, LORIA, University of Lorraine, CNRS, F-54000 Nancy, France","Computational Algorithms for Protein Structures and Interactions"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Inria, LORIA, University of Lorraine, CNRS, F-54000 Nancy, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I1326498283","https://openalex.org/I4210121838","https://openalex.org/I90183372"]},{"raw_affiliation_string":"Computational Algorithms for Protein Structures and Interactions","institution_ids":["https://openalex.org/I4405259729"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":14,"corresponding_author_ids":["https://openalex.org/A5037019808","https://openalex.org/A5072082066"],"corresponding_institution_ids":["https://openalex.org/I113428412","https://openalex.org/I1294671590","https://openalex.org/I1326498283","https://openalex.org/I4210121838","https://openalex.org/I4210130154","https://openalex.org/I4405259729","https://openalex.org/I90183372","https://openalex.org/I9360294"],"apc_list":{"value":5000,"currency":"USD","value_usd":5000},"apc_paid":{"value":5000,"currency":"USD","value_usd":5000},"fwci":1.1341,"has_fulltext":true,"cited_by_count":10,"citation_normalized_percentile":{"value":0.769921,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":97},"biblio":{"volume":"62","issue":"12","first_page":"3107","last_page":"3122"},"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":0.9940999746322632,"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":0.9940999746322632,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.0038999998942017555,"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"}},{"id":"https://openalex.org/T12576","display_name":"vaccines and immunoinformatics approaches","score":0.00019999999494757503,"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/delta-variant","display_name":"Delta variant","score":0.9739999771118164},{"id":"https://openalex.org/keywords/spike-protein","display_name":"spike protein","score":0.9229999780654907},{"id":"https://openalex.org/keywords/ace2-receptor","display_name":"ACE2 receptor","score":0.9760000109672546},{"id":"https://openalex.org/keywords/receptor-binding-domain","display_name":"receptor binding domain","score":0.7350000143051147},{"id":"https://openalex.org/keywords/l452r-mutation","display_name":"L452R mutation","score":0.9100000262260437},{"id":"https://openalex.org/keywords/molecular-dynamics-simulation","display_name":"molecular dynamics simulation","score":0.5410000085830688},{"id":"https://openalex.org/keywords/covid-19","display_name":"COVID-19 pandemic","score":0.7689999938011169}],"concepts":[{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5842498540878296},{"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":0.49227848649024963},{"id":"https://openalex.org/C47701112","wikidata":"https://www.wikidata.org/wiki/Q735188","display_name":"Protein structure","level":2,"score":0.46949151158332825},{"id":"https://openalex.org/C89025888","wikidata":"https://www.wikidata.org/wiki/Q911907","display_name":"Dihedral angle","level":4,"score":0.4588838219642639},{"id":"https://openalex.org/C27438332","wikidata":"https://www.wikidata.org/wiki/Q2873","display_name":"Principal component analysis","level":2,"score":0.4442741870880127},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.4342384934425354},{"id":"https://openalex.org/C3008058167","wikidata":"https://www.wikidata.org/wiki/Q84263196","display_name":"Coronavirus disease 2019 (COVID-19)","level":4,"score":0.40568050742149353},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3842093050479889},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.37225401401519775},{"id":"https://openalex.org/C54355233","wikidata":"https://www.wikidata.org/wiki/Q7162","display_name":"Genetics","level":1,"score":0.3387984037399292},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.323760449886322},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.25867223739624023},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.14870163798332214},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.1209283173084259},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.10113304853439331},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.09780150651931763},{"id":"https://openalex.org/C2779134260","wikidata":"https://www.wikidata.org/wiki/Q12136","display_name":"Disease","level":2,"score":0.0},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.0},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"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/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"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":[{"descriptor_ui":"D000085962","descriptor_name":"Angiotensin-Converting Enzyme 2","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":true},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009154","descriptor_name":"Mutation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D058873","descriptor_name":"Pandemics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":6,"locations":[{"id":"doi:10.1021/acs.jcim.2c00350","doi":"https://doi.org/10.1021/acs.jcim.2c00350","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c00350","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-2","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:35754360","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/35754360","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,"listed_in":[],"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":"Journal of chemical information and modeling","raw_type":"Journal Article"},{"id":"pmh:oai:pubmedcentral.nih.gov:9199437","doi":null,"is_oa":true,"landing_page_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC9199437/","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"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":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"J Chem Inf Model","raw_type":"Text"},{"id":"pmh:oai:HAL:hal-03708020v1","doi":null,"is_oa":true,"landing_page_url":"https://inria.hal.science/hal-03708020","pdf_url":"https://inria.hal.science/hal-03708020v1/document","source":{"id":"https://openalex.org/S4306402512","display_name":"HAL","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4405252976","host_organization_name":"Centre pour la Communication Scientifique Directe","host_organization_lineage":["https://openalex.org/I4405252976"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Chemical Information and Modeling, 2022, 62 (12), pp.3107-3122. ⟨10.1021/acs.jcim.2c00350⟩","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:HAL:hal-03818181v1","doi":null,"is_oa":false,"landing_page_url":"https://hal-cnrs.archives-ouvertes.fr/hal-03818181","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4405252976","host_organization_name":"Centre pour la Communication Scientifique Directe","host_organization_lineage":["https://openalex.org/I4405252976"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"ISSN: 1549-9596","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:cris.unibo.it:11585/907796","doi":null,"is_oa":true,"landing_page_url":"https://hdl.handle.net/11585/907796","pdf_url":null,"source":{"id":"https://openalex.org/S4306402579","display_name":"Archivio istituzionale della ricerca (Alma Mater Studiorum Universit\u00e0 di Bologna)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4210117483","host_organization_name":"Istituto di Ematologia di Bologna","host_organization_lineage":["https://openalex.org/I4210117483"],"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":null,"raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.2c00350","doi":"https://doi.org/10.1021/acs.jcim.2c00350","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c00350","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-2","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[{"display_name":"Good health and well-being","score":0.428600013256073,"id":"https://metadata.un.org/sdg/3"}],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320313684","display_name":"Federation of European Biochemical Societies","ror":"https://ror.org/0100zbm77"},{"id":"https://openalex.org/F4320322892","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73"},{"id":"https://openalex.org/F4320326256","display_name":"Grand \u00c9quipement National De Calcul Intensif","ror":"https://ror.org/0010d1q40"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4281628064.pdf","grobid_xml":"https://content.openalex.org/works/W4281628064.grobid-xml"},"referenced_works_count":57,"referenced_works":["https://openalex.org/W953560957","https://openalex.org/W1976499671","https://openalex.org/W1990387274","https://openalex.org/W2015110061","https://openalex.org/W2016267980","https://openalex.org/W2016381774","https://openalex.org/W2017835622","https://openalex.org/W2019133514","https://openalex.org/W2029667189","https://openalex.org/W2040503203","https://openalex.org/W2047580257","https://openalex.org/W2067174909","https://openalex.org/W2081231020","https://openalex.org/W2085569207","https://openalex.org/W2086003265","https://openalex.org/W2096125044","https://openalex.org/W2109154308","https://openalex.org/W2114846189","https://openalex.org/W2118020555","https://openalex.org/W2146598193","https://openalex.org/W2216435628","https://openalex.org/W2292301738","https://openalex.org/W2316045758","https://openalex.org/W2893176359","https://openalex.org/W2931344232","https://openalex.org/W3009335299","https://openalex.org/W3010441732","https://openalex.org/W3013800395","https://openalex.org/W3013946074","https://openalex.org/W3014067025","https://openalex.org/W3015190630","https://openalex.org/W3030688226","https://openalex.org/W3044722686","https://openalex.org/W3046751266","https://openalex.org/W3088579397","https://openalex.org/W3091928799","https://openalex.org/W3093653975","https://openalex.org/W3103261964","https://openalex.org/W3134208712","https://openalex.org/W3135383916","https://openalex.org/W3137149656","https://openalex.org/W3139533040","https://openalex.org/W3142246475","https://openalex.org/W3148277587","https://openalex.org/W3155554970","https://openalex.org/W3156249792","https://openalex.org/W3156343712","https://openalex.org/W3171654353","https://openalex.org/W3174394849","https://openalex.org/W3195039506","https://openalex.org/W3196317754","https://openalex.org/W3206346080","https://openalex.org/W4200089815","https://openalex.org/W4206737621","https://openalex.org/W4211050935","https://openalex.org/W4226053901","https://openalex.org/W4283263942"],"related_works":["https://openalex.org/W4318476709","https://openalex.org/W4292092696","https://openalex.org/W4221049848","https://openalex.org/W4309845786","https://openalex.org/W7213919296","https://openalex.org/W3196608622","https://openalex.org/W4289170420","https://openalex.org/W7135084112","https://openalex.org/W3216605334","https://openalex.org/W4413051326"],"abstract_inverted_index":{"Emerging":[0],"SARS-CoV-2":[1,31],"variants":[2,20,36],"raise":[3],"concerns":[4],"about":[5],"our":[6],"ability":[7],"to":[8,127,165],"withstand":[9],"the":[10,30,44,49,54,80,84,92,114,119,143,152,155,170],"Covid-19":[11],"pandemic,":[12],"and":[13,34,46,65,96,105,110,131,157],"therefore,":[14],"understanding":[15],"mechanistic":[16],"differences":[17],"of":[18,48,68,91,103,118,177],"those":[19,102,135],"is":[21],"crucial.":[22],"In":[23],"this":[24],"study,":[25],"we":[26],"investigate":[27],"disparities":[28],"between":[29],"wild":[32],"type":[33],"five":[35],"that":[37,150],"emerged":[38],"in":[39,83,99,139,151,169],"late":[40],"2020,":[41],"focusing":[42],"on":[43,162],"structure":[45],"dynamics":[47,71,90,117],"spike":[50,85],"protein":[51],"interface":[52,116],"with":[53,101,142],"human":[55,144],"angiotensin-converting":[56],"enzyme":[57],"2":[58],"(ACE2)":[59],"receptor,":[60],"by":[61],"using":[62],"crystallographic":[63],"structures":[64],"extended":[66],"analysis":[67,77],"microsecond":[69],"molecular":[70],"simulations.":[72],"Dihedral":[73],"angle":[74],"principal":[75],"component":[76],"(PCA)":[78],"showed":[79],"strong":[81],"similarities":[82],"receptor":[86],"binding":[87],"domain":[88],"(RBD)":[89],"Alpha,":[93],"Beta,":[94],"Gamma,":[95],"Delta":[97,120,153],"variants,":[98],"contrast":[100],"WT":[104],"Epsilon.":[106],"Dynamical":[107],"perturbation":[108],"networks":[109],"contact":[111,141],"PCA":[112],"identified":[113],"peculiar":[115],"variant,":[121],"which":[122],"cannot":[123],"be":[124],"directly":[125],"imputable":[126],"its":[128],"specific":[129],"L452R":[130,156],"T478K":[132,158],"mutations":[133,159],"since":[134],"residues":[136,164],"are":[137],"not":[138],"direct":[140],"ACE2":[145],"receptor.":[146],"Our":[147],"outcome":[148],"shows":[149],"variant":[154],"act":[160],"synergistically":[161],"neighboring":[163],"provoke":[166],"drastic":[167],"changes":[168],"spike/ACE2":[171],"interface;":[172],"thus":[173],"a":[174],"singular":[175],"mechanism":[176],"action":[178],"eventually":[179],"explains":[180],"why":[181],"it":[182],"dominated":[183],"over":[184],"preceding":[185],"variants.":[186]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2026-11-10T11:39:43.021295","created_date":"2022-06-13T00:00:00"}