{"id":"https://openalex.org/W4386592248","doi":"https://doi.org/10.1021/acs.jcim.3c00773","title":"NNP/MM: Accelerating Molecular Dynamics Simulations with Machine Learning Potentials and Molecular Mechanics","display_name":"NNP/MM: Accelerating Molecular Dynamics Simulations with Machine Learning Potentials and Molecular Mechanics","publication_year":2023,"publication_date":"2023-09-11","ids":{"openalex":"https://openalex.org/W4386592248","doi":"https://doi.org/10.1021/acs.jcim.3c00773","pmid":"https://pubmed.ncbi.nlm.nih.gov/37694852"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.3c00773","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c00773","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,"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":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"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"http://repositori.upf.edu/bitstream/10230/59624/1/Galvelis_jci_nnp.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5053430536","display_name":"Raimondas Galvelis","orcid":"https://orcid.org/0000-0001-8431-1612"},"institutions":[{"id":"https://openalex.org/I170486558","display_name":"Universitat Pompeu Fabra","ror":"https://ror.org/04n0g0b29","country_code":"ES","type":"education","lineage":["https://openalex.org/I170486558"]},{"id":"https://openalex.org/I4210153560","display_name":"Acellera (Spain)","ror":"https://ror.org/051pfzb30","country_code":"ES","type":"company","lineage":["https://openalex.org/I4210153560"]}],"countries":["ES"],"is_corresponding":true,"raw_author_name":"Raimondas Galvelis","raw_affiliation_strings":["Acellera Labs, C/Doctor Trueta 183, Barcelona 08005, Spain","Computational Science Laboratory, Universitat Pompeu Fabra, PRBB, C/Doctor Aiguader 88, Barcelona 08003, Spain"],"affiliations":[{"raw_affiliation_string":"Acellera Labs, C/Doctor Trueta 183, Barcelona 08005, Spain","institution_ids":["https://openalex.org/I4210153560"]},{"raw_affiliation_string":"Computational Science Laboratory, Universitat Pompeu Fabra, PRBB, C/Doctor Aiguader 88, Barcelona 08003, Spain","institution_ids":["https://openalex.org/I170486558"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5005495160","display_name":"Alejandro Varela\u2010Rial","orcid":"https://orcid.org/0000-0002-6918-1765"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Alejandro Varela-Rial","raw_affiliation_strings":["Acellera Ltd, Devonshire House 582 Honeypot Lane, Stanmore Middlesex, HA7 1JS, United Kingdom"],"affiliations":[{"raw_affiliation_string":"Acellera Ltd, Devonshire House 582 Honeypot Lane, Stanmore Middlesex, HA7 1JS, United Kingdom","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5026884193","display_name":"Stefan Doerr","orcid":"https://orcid.org/0000-0002-8678-8657"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Stefan Doerr","raw_affiliation_strings":["Acellera Ltd, Devonshire House 582 Honeypot Lane, Stanmore Middlesex, HA7 1JS, United Kingdom"],"affiliations":[{"raw_affiliation_string":"Acellera Ltd, Devonshire House 582 Honeypot Lane, Stanmore Middlesex, HA7 1JS, United Kingdom","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5027609143","display_name":"Roberto Fino","orcid":"https://orcid.org/0000-0001-5323-4562"},"institutions":[{"id":"https://openalex.org/I4210153560","display_name":"Acellera (Spain)","ror":"https://ror.org/051pfzb30","country_code":"ES","type":"company","lineage":["https://openalex.org/I4210153560"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Roberto Fino","raw_affiliation_strings":["Acellera Labs, C/Doctor Trueta 183, Barcelona 08005, Spain"],"affiliations":[{"raw_affiliation_string":"Acellera Labs, C/Doctor Trueta 183, Barcelona 08005, Spain","institution_ids":["https://openalex.org/I4210153560"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5062472542","display_name":"Peter Eastman","orcid":"https://orcid.org/0000-0002-9566-9684"},"institutions":[{"id":"https://openalex.org/I4210118524","display_name":"Universit\u00e9 Bourgogne Franche-Comt\u00e9","ror":"https://ror.org/02dn7x778","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210118524"]},{"id":"https://openalex.org/I97018004","display_name":"Stanford University","ror":"https://ror.org/00f54p054","country_code":"US","type":"education","lineage":["https://openalex.org/I97018004"]}],"countries":["FR","US"],"is_corresponding":false,"raw_author_name":"Peter Eastman","raw_affiliation_strings":["Department of Chemistry, Stanford University, 337 Campus Drive, Stanford, California 94305, United States"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Stanford University, 337 Campus Drive, Stanford, California 94305, United States","institution_ids":["https://openalex.org/I97018004","https://openalex.org/I4210118524"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069747836","display_name":"Thomas E. Markland","orcid":"https://orcid.org/0000-0002-2747-0518"},"institutions":[{"id":"https://openalex.org/I4210118524","display_name":"Universit\u00e9 Bourgogne Franche-Comt\u00e9","ror":"https://ror.org/02dn7x778","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210118524"]},{"id":"https://openalex.org/I97018004","display_name":"Stanford University","ror":"https://ror.org/00f54p054","country_code":"US","type":"education","lineage":["https://openalex.org/I97018004"]}],"countries":["FR","US"],"is_corresponding":false,"raw_author_name":"Thomas E. Markland","raw_affiliation_strings":["Department of Chemistry, Stanford University, 337 Campus Drive, Stanford, California 94305, United States"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Stanford University, 337 Campus Drive, Stanford, California 94305, United States","institution_ids":["https://openalex.org/I97018004","https://openalex.org/I4210118524"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5083925073","display_name":"John D. Chodera","orcid":"https://orcid.org/0000-0003-0542-119X"},"institutions":[{"id":"https://openalex.org/I1334819555","display_name":"Memorial Sloan Kettering Cancer Center","ror":"https://ror.org/02yrq0923","country_code":"US","type":"healthcare","lineage":["https://openalex.org/I1334819555"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"John D. Chodera","raw_affiliation_strings":["Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, New York 10065, United States"],"affiliations":[{"raw_affiliation_string":"Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, New York 10065, United States","institution_ids":["https://openalex.org/I1334819555"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5027026045","display_name":"Gianni De Fabritiis","orcid":"https://orcid.org/0000-0003-3913-4877"},"institutions":[{"id":"https://openalex.org/I11932220","display_name":"Instituci\u00f3 Catalana de Recerca i Estudis Avan\u00e7ats","ror":"https://ror.org/0371hy230","country_code":"ES","type":"nonprofit","lineage":["https://openalex.org/I11932220"]},{"id":"https://openalex.org/I170486558","display_name":"Universitat Pompeu Fabra","ror":"https://ror.org/04n0g0b29","country_code":"ES","type":"education","lineage":["https://openalex.org/I170486558"]}],"countries":["ES"],"is_corresponding":true,"raw_author_name":"Gianni De Fabritiis","raw_affiliation_strings":["Acellera Ltd, Devonshire House 582 Honeypot Lane, Stanmore Middlesex, HA7 1JS, United Kingdom","Computational Science Laboratory, Universitat Pompeu Fabra, PRBB, C/Doctor Aiguader 88, Barcelona 08003, Spain","Instituci\u00f3 Catalana de Recerca i Estudis Avan\u00e7ats (ICREA), Passeig Lluis Companys 23, Barcelona 08010, Spain"],"affiliations":[{"raw_affiliation_string":"Acellera Ltd, Devonshire House 582 Honeypot Lane, Stanmore Middlesex, HA7 1JS, United Kingdom","institution_ids":[]},{"raw_affiliation_string":"Computational Science Laboratory, Universitat Pompeu Fabra, PRBB, C/Doctor Aiguader 88, Barcelona 08003, Spain","institution_ids":["https://openalex.org/I170486558"]},{"raw_affiliation_string":"Instituci\u00f3 Catalana de Recerca i Estudis Avan\u00e7ats (ICREA), Passeig Lluis Companys 23, Barcelona 08010, Spain","institution_ids":["https://openalex.org/I11932220"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":8,"corresponding_author_ids":["https://openalex.org/A5027026045","https://openalex.org/A5053430536"],"corresponding_institution_ids":["https://openalex.org/I11932220","https://openalex.org/I170486558","https://openalex.org/I4210153560"],"apc_list":null,"apc_paid":null,"fwci":8.0999,"has_fulltext":true,"cited_by_count":85,"citation_normalized_percentile":{"value":0.98734411,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":98,"max":100},"biblio":{"volume":"63","issue":"18","first_page":"5701","last_page":"5708"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9980000257492065,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9902999997138977,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/metadynamics","display_name":"Metadynamics","score":0.8933640122413635},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.8288411498069763},{"id":"https://openalex.org/keywords/molecular-mechanics","display_name":"Molecular mechanics","score":0.7071874737739563},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6529274582862854},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.4475654661655426},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.3565024733543396},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.3409545421600342},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.2621024549007416},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.23961320519447327},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.19961729645729065}],"concepts":[{"id":"https://openalex.org/C62752575","wikidata":"https://www.wikidata.org/wiki/Q6822487","display_name":"Metadynamics","level":3,"score":0.8933640122413635},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.8288411498069763},{"id":"https://openalex.org/C25057246","wikidata":"https://www.wikidata.org/wiki/Q1344441","display_name":"Molecular mechanics","level":3,"score":0.7071874737739563},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6529274582862854},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.4475654661655426},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.3565024733543396},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3409545421600342},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2621024549007416},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.23961320519447327},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.19961729645729065}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jcim.3c00773","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c00773","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,"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":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":"pmid:37694852","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/37694852","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":"Journal of chemical information and modeling","raw_type":null},{"id":"pmh:oai:repositori.upf.edu:10230/59624","is_oa":true,"landing_page_url":"http://hdl.handle.net/10230/59624","pdf_url":"http://repositori.upf.edu/bitstream/10230/59624/1/Galvelis_jci_nnp.pdf","source":{"id":"https://openalex.org/S4306402615","display_name":"Repositori digital de la UPF (Universitat Pompeu Fabra)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I170486558","host_organization_name":"Universitat Pompeu Fabra","host_organization_lineage":["https://openalex.org/I170486558"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:pubmedcentral.nih.gov:10577237","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/10577237","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC10577237/pdf/nihms-1934564.pdf","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":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"}],"best_oa_location":{"id":"pmh:oai:repositori.upf.edu:10230/59624","is_oa":true,"landing_page_url":"http://hdl.handle.net/10230/59624","pdf_url":"http://repositori.upf.edu/bitstream/10230/59624/1/Galvelis_jci_nnp.pdf","source":{"id":"https://openalex.org/S4306402615","display_name":"Repositori digital de la UPF (Universitat Pompeu Fabra)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I170486558","host_organization_name":"Universitat Pompeu Fabra","host_organization_lineage":["https://openalex.org/I170486558"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"info:eu-repo/semantics/article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G2262748287","display_name":null,"funder_award_id":"501100011033","funder_id":"https://openalex.org/F4320335598","funder_display_name":"Agencia Estatal de Investigaci\u00f3n"},{"id":"https://openalex.org/G2601397997","display_name":null,"funder_award_id":"10.13039/501100011033","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G300979063","display_name":null,"funder_award_id":"10.13039/501100011033","funder_id":"https://openalex.org/F4320335598","funder_display_name":"Agencia Estatal de Investigaci\u00f3n"},{"id":"https://openalex.org/G3274427498","display_name":null,"funder_award_id":"PTQ-17-09078 / AEI / 10.13039/501100011033","funder_id":"https://openalex.org/F4320335598","funder_display_name":"Agencia Estatal de Investigaci\u00f3n"},{"id":"https://openalex.org/G3429648993","display_name":null,"funder_award_id":"PID202","funder_id":"https://openalex.org/F4320335598","funder_display_name":"Agencia Estatal de Investigaci\u00f3n"},{"id":"https://openalex.org/G3480869486","display_name":null,"funder_award_id":"13039","funder_id":"https://openalex.org/F4320335598","funder_display_name":"Agencia Estatal de Investigaci\u00f3n"},{"id":"https://openalex.org/G3681454997","display_name":null,"funder_award_id":"13039/501100011033","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G4042783231","display_name":null,"funder_award_id":"501100011033","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G4126322094","display_name":null,"funder_award_id":"01100011033","funder_id":"https://openalex.org/F4320335598","funder_display_name":"Agencia Estatal de Investigaci\u00f3n"},{"id":"https://openalex.org/G4359693134","display_name":null,"funder_award_id":"NIGMS","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"},{"id":"https://openalex.org/G4429097262","display_name":null,"funder_award_id":"AEI / 10.13039/501100011033","funder_id":"https://openalex.org/F4320335598","funder_display_name":"Agencia Estatal de Investigaci\u00f3n"},{"id":"https://openalex.org/G473593538","display_name":null,"funder_award_id":"Molecular","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G4809826696","display_name":null,"funder_award_id":"823712","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G5080475149","display_name":null,"funder_award_id":"10.13039","funder_id":"https://openalex.org/F4320335598","funder_display_name":"Agencia Estatal de Investigaci\u00f3n"},{"id":"https://openalex.org/G5128583541","display_name":null,"funder_award_id":"21941","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"},{"id":"https://openalex.org/G5131111307","display_name":null,"funder_award_id":"2020-219414","funder_id":"https://openalex.org/F4320315474","funder_display_name":"Chan Zuckerberg Initiative"},{"id":"https://openalex.org/G5594358474","display_name":null,"funder_award_id":"multiple","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G5921281487","display_name":null,"funder_award_id":"number","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G661330594","display_name":null,"funder_award_id":"00110","funder_id":"https://openalex.org/F4320335598","funder_display_name":"Agencia Estatal de Investigaci\u00f3n"},{"id":"https://openalex.org/G6640722264","display_name":null,"funder_award_id":"MCIN / AEI / 10.13039/501100011033","funder_id":"https://openalex.org/F4320335598","funder_display_name":"Agencia Estatal de Investigaci\u00f3n"},{"id":"https://openalex.org/G6685425346","display_name":null,"funder_award_id":"0011033","funder_id":"https://openalex.org/F4320335598","funder_display_name":"Agencia Estatal de Investigaci\u00f3n"},{"id":"https://openalex.org/G6755165505","display_name":null,"funder_award_id":"award","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G7266728691","display_name":null,"funder_award_id":"13039/501100011033","funder_id":"https://openalex.org/F4320335598","funder_display_name":"Agencia Estatal de Investigaci\u00f3n"},{"id":"https://openalex.org/G7908228807","display_name":null,"funder_award_id":"Molecular","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G8020985458","display_name":null,"funder_award_id":"823712","funder_id":"https://openalex.org/F4320332999","funder_display_name":"Horizon 2020 Framework Programme"},{"id":"https://openalex.org/G8201026966","display_name":null,"funder_award_id":"GM140090","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G8260616629","display_name":null,"funder_award_id":"011033","funder_id":"https://openalex.org/F4320335598","funder_display_name":"Agencia Estatal de Investigaci\u00f3n"},{"id":"https://openalex.org/G8318064016","display_name":null,"funder_award_id":"Horizon","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G8404497251","display_name":null,"funder_award_id":"PID2020-116564GB-I00","funder_id":"https://openalex.org/F4320322930","funder_display_name":"Ministerio de Ciencia e Innovaci\u00f3n"},{"id":"https://openalex.org/G848032724","display_name":null,"funder_award_id":"Science","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G8638682022","display_name":null,"funder_award_id":"10.13039/50110001103","funder_id":"https://openalex.org/F4320335598","funder_display_name":"Agencia Estatal de Investigaci\u00f3n"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320306192","display_name":"Silicon Valley Community Foundation","ror":"https://ror.org/001ader08"},{"id":"https://openalex.org/F4320307770","display_name":"AstraZeneca","ror":"https://ror.org/04r9x1a08"},{"id":"https://openalex.org/F4320311647","display_name":"Merck KGaA","ror":"https://ror.org/04b2dty93"},{"id":"https://openalex.org/F4320315119","display_name":"Parker Institute for Cancer Immunotherapy","ror":"https://ror.org/0184qbg02"},{"id":"https://openalex.org/F4320315474","display_name":"Chan Zuckerberg Initiative","ror":"https://ror.org/02qenvm24"},{"id":"https://openalex.org/F4320317082","display_name":"Cycle for Survival","ror":null},{"id":"https://openalex.org/F4320317528","display_name":"Entasis Therapeutics","ror":"https://ror.org/05f9hgh77"},{"id":"https://openalex.org/F4320318946","display_name":"Relay Therapeutics","ror":"https://ror.org/02bkgy413"},{"id":"https://openalex.org/F4320319737","display_name":"XtalPi","ror":null},{"id":"https://openalex.org/F4320320300","display_name":"European Commission","ror":"https://ror.org/00k4n6c32"},{"id":"https://openalex.org/F4320322930","display_name":"Ministerio de Ciencia e Innovaci\u00f3n","ror":"https://ror.org/034900433"},{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"},{"id":"https://openalex.org/F4320332200","display_name":"EMD Serono","ror":"https://ror.org/05ej3nj38"},{"id":"https://openalex.org/F4320332999","display_name":"Horizon 2020 Framework Programme","ror":"https://ror.org/00k4n6c32"},{"id":"https://openalex.org/F4320335598","display_name":"Agencia Estatal de Investigaci\u00f3n","ror":null},{"id":"https://openalex.org/F4320336078","display_name":"Departament d'Empresa i Coneixement, Generalitat de Catalunya","ror":null},{"id":"https://openalex.org/F4320337354","display_name":"National Institute of General Medical Sciences","ror":"https://ror.org/04q48ey07"},{"id":"https://openalex.org/F4320338463","display_name":"CHIST-ERA","ror":"https://ror.org/00rbzpz17"}],"has_content":{"grobid_xml":false,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4386592248.pdf"},"referenced_works_count":63,"referenced_works":["https://openalex.org/W203363010","https://openalex.org/W1031578623","https://openalex.org/W1986025575","https://openalex.org/W1995827219","https://openalex.org/W1997772366","https://openalex.org/W2004303971","https://openalex.org/W2025444507","https://openalex.org/W2027408247","https://openalex.org/W2032592607","https://openalex.org/W2040809566","https://openalex.org/W2043668344","https://openalex.org/W2053545004","https://openalex.org/W2055526416","https://openalex.org/W2057806291","https://openalex.org/W2065963893","https://openalex.org/W2068469992","https://openalex.org/W2070753604","https://openalex.org/W2082586732","https://openalex.org/W2092285329","https://openalex.org/W2103325328","https://openalex.org/W2109154308","https://openalex.org/W2110872379","https://openalex.org/W2122199548","https://openalex.org/W2140788825","https://openalex.org/W2146411229","https://openalex.org/W2147993766","https://openalex.org/W2154670681","https://openalex.org/W2170996092","https://openalex.org/W2296686360","https://openalex.org/W2404280981","https://openalex.org/W2541404351","https://openalex.org/W2587598315","https://openalex.org/W2768213699","https://openalex.org/W2778051509","https://openalex.org/W2785813126","https://openalex.org/W2790756470","https://openalex.org/W2800168263","https://openalex.org/W2898021236","https://openalex.org/W2923693308","https://openalex.org/W2949223833","https://openalex.org/W2954088480","https://openalex.org/W2962729078","https://openalex.org/W2967766509","https://openalex.org/W2988055229","https://openalex.org/W3003009827","https://openalex.org/W3012682588","https://openalex.org/W3034390843","https://openalex.org/W3035839386","https://openalex.org/W3043238520","https://openalex.org/W3046751266","https://openalex.org/W3098321015","https://openalex.org/W3102400420","https://openalex.org/W3103736477","https://openalex.org/W3104644561","https://openalex.org/W3105982350","https://openalex.org/W3109042685","https://openalex.org/W3113616921","https://openalex.org/W3159653252","https://openalex.org/W3176207262","https://openalex.org/W3208412650","https://openalex.org/W4212774754","https://openalex.org/W4225405705","https://openalex.org/W4255584963"],"related_works":["https://openalex.org/W1964002518","https://openalex.org/W3131999517","https://openalex.org/W4390814140","https://openalex.org/W4315498887","https://openalex.org/W1989780429","https://openalex.org/W2034563028","https://openalex.org/W2000096903","https://openalex.org/W1990241706","https://openalex.org/W2528164306","https://openalex.org/W1980551862"],"abstract_inverted_index":{"Machine":[0],"learning":[1],"potentials":[2],"have":[3],"emerged":[4],"as":[5,71],"a":[6,53,65,72,102,127],"means":[7],"to":[8,84,117],"enhance":[9],"the":[10,21,27,47,68,81,106,119,137],"accuracy":[11],"of":[12,30,46,67,108,111,130,145],"biomolecular":[13],"simulations.":[14,146],"However,":[15],"their":[16],"application":[17],"is":[18],"constrained":[19],"by":[20,122],"significant":[22],"computational":[23],"cost":[24],"arising":[25],"from":[26],"vast":[28],"number":[29],"parameters":[31],"compared":[32],"with":[33],"traditional":[34],"molecular":[35,59,89],"mechanics.":[36],"To":[37],"tackle":[38],"this":[39,143],"issue,":[40],"we":[41,104],"introduce":[42],"an":[43],"optimized":[44],"implementation":[45,110],"hybrid":[48],"method":[49],"(NNP/MM),":[50],"which":[51],"combines":[52],"neural":[54],"network":[55],"potential":[56],"(NNP)":[57],"and":[58,97,125],"mechanics":[60],"(MM).":[61],"This":[62],"approach":[63],"models":[64],"portion":[66],"system,":[69],"such":[70],"small":[73],"molecule,":[74],"using":[75],"NNP":[76],"while":[77],"employing":[78],"MM":[79],"for":[80,133,142],"remaining":[82],"system":[83],"boost":[85],"efficiency.":[86],"By":[87],"conducting":[88],"dynamics":[90],"(MD)":[91],"simulations":[92,100,139],"on":[93,101],"various":[94],"protein-ligand":[95],"complexes":[96],"metadynamics":[98],"(MTD)":[99],"ligand,":[103],"showcase":[105],"capabilities":[107],"our":[109],"NNP/MM.":[112],"It":[113],"has":[114],"enabled":[115],"us":[116],"increase":[118],"simulation":[120],"speed":[121],"\u223c5":[123],"times":[124],"achieve":[126],"combined":[128],"sampling":[129],"1":[131],"\u03bcs":[132],"each":[134],"complex,":[135],"marking":[136],"longest":[138],"ever":[140],"reported":[141],"class":[144]},"counts_by_year":[{"year":2026,"cited_by_count":7},{"year":2025,"cited_by_count":49},{"year":2024,"cited_by_count":23},{"year":2023,"cited_by_count":6}],"updated_date":"2026-04-04T08:04:53.788161","created_date":"2025-10-10T00:00:00"}
