{"id":"https://openalex.org/W2807127392","doi":"https://doi.org/10.1021/acs.jcim.8b00115","title":"ELF: An Extended-Lagrangian Free Energy Calculation Module for Multiple Molecular Dynamics Engines","display_name":"ELF: An Extended-Lagrangian Free Energy Calculation Module for Multiple Molecular Dynamics Engines","publication_year":2018,"publication_date":"2018-06-06","ids":{"openalex":"https://openalex.org/W2807127392","doi":"https://doi.org/10.1021/acs.jcim.8b00115","mag":"2807127392","pmid":"https://pubmed.ncbi.nlm.nih.gov/29874076"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.8b00115","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.8b00115","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":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5067685274","display_name":"Haochuan Chen","orcid":"https://orcid.org/0000-0001-6447-1096"},"institutions":[{"id":"https://openalex.org/I205237279","display_name":"Nankai University","ror":"https://ror.org/01y1kjr75","country_code":"CN","type":"education","lineage":["https://openalex.org/I205237279"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Haochuan Chen","raw_affiliation_strings":["Research Center for Analytical Sciences, College of Chemistry, Tianjin Key Laboratory of Biosensing and Molecular Recognition, Nankai University, Tianjin 300071, China"],"affiliations":[{"raw_affiliation_string":"Research Center for Analytical Sciences, College of Chemistry, Tianjin Key Laboratory of Biosensing and Molecular Recognition, Nankai University, Tianjin 300071, China","institution_ids":["https://openalex.org/I205237279"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5058699852","display_name":"Haohao Fu","orcid":"https://orcid.org/0000-0003-0908-0046"},"institutions":[{"id":"https://openalex.org/I205237279","display_name":"Nankai University","ror":"https://ror.org/01y1kjr75","country_code":"CN","type":"education","lineage":["https://openalex.org/I205237279"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Haohao Fu","raw_affiliation_strings":["Research Center for Analytical Sciences, College of Chemistry, Tianjin Key Laboratory of Biosensing and Molecular Recognition, Nankai University, Tianjin 300071, China"],"affiliations":[{"raw_affiliation_string":"Research Center for Analytical Sciences, College of Chemistry, Tianjin Key Laboratory of Biosensing and Molecular Recognition, Nankai University, Tianjin 300071, China","institution_ids":["https://openalex.org/I205237279"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101639531","display_name":"Xueguang Shao","orcid":"https://orcid.org/0000-0001-5027-4382"},"institutions":[{"id":"https://openalex.org/I4210151209","display_name":"Collaborative Innovation Center of Chemical Science and Engineering Tianjin","ror":"https://ror.org/0225a5s12","country_code":"CN","type":"facility","lineage":["https://openalex.org/I162868743","https://openalex.org/I205237279","https://openalex.org/I4210151209"]},{"id":"https://openalex.org/I205237279","display_name":"Nankai University","ror":"https://ror.org/01y1kjr75","country_code":"CN","type":"education","lineage":["https://openalex.org/I205237279"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xueguang Shao","raw_affiliation_strings":["Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Tianjin 300071, China","Research Center for Analytical Sciences, College of Chemistry, Tianjin Key Laboratory of Biosensing and Molecular Recognition, Nankai University, Tianjin 300071, China","State Key Laboratory of Medicinal Chemical Biology, Nankai University, Tianjin 300071, China"],"affiliations":[{"raw_affiliation_string":"Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Tianjin 300071, China","institution_ids":["https://openalex.org/I4210151209"]},{"raw_affiliation_string":"Research Center for Analytical Sciences, College of Chemistry, Tianjin Key Laboratory of Biosensing and Molecular Recognition, Nankai University, Tianjin 300071, China","institution_ids":["https://openalex.org/I205237279"]},{"raw_affiliation_string":"State Key Laboratory of Medicinal Chemical Biology, Nankai University, Tianjin 300071, China","institution_ids":["https://openalex.org/I205237279"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5076283101","display_name":"Christophe Chipot","orcid":"https://orcid.org/0000-0002-9122-1698"},"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"]},{"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"]},{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"funder","lineage":["https://openalex.org/I1294671590"]}],"countries":["FR","US"],"is_corresponding":false,"raw_author_name":"Christophe Chipot","raw_affiliation_strings":["Department of Physics, University of Illinois at Urbana\u2212Champaign, 1110 West Green Street, Urbana, Illinois 61801, United States","Laboratoire International Associ\u00e9 Centre National de la Recherche Scientifique et University of Illinois at Urbana\u2212Champaign, Unit\u00e9 Mixte de Recherche No. 7565, Universit\u00e9 de Lorraine, B.P. 70239, 54506 Vand\u0153uvre-l\u00e8s-Nancy cedex, France","Theoretical and Computational Biophysics Group, Beckman Institute, University of Illinois at Urbana\u2212Champaign, Urbana, Illinois 61801, United States"],"affiliations":[{"raw_affiliation_string":"Department of Physics, University of Illinois at Urbana\u2212Champaign, 1110 West Green Street, Urbana, Illinois 61801, United States","institution_ids":["https://openalex.org/I157725225"]},{"raw_affiliation_string":"Laboratoire International Associ\u00e9 Centre National de la Recherche Scientifique et University of Illinois at Urbana\u2212Champaign, Unit\u00e9 Mixte de Recherche No. 7565, Universit\u00e9 de Lorraine, B.P. 70239, 54506 Vand\u0153uvre-l\u00e8s-Nancy cedex, France","institution_ids":["https://openalex.org/I90183372","https://openalex.org/I157725225","https://openalex.org/I1294671590"]},{"raw_affiliation_string":"Theoretical and Computational Biophysics Group, Beckman Institute, University of Illinois at Urbana\u2212Champaign, Urbana, Illinois 61801, United States","institution_ids":["https://openalex.org/I157725225"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5010656224","display_name":"Wensheng Cai","orcid":"https://orcid.org/0000-0002-6457-7058"},"institutions":[{"id":"https://openalex.org/I205237279","display_name":"Nankai University","ror":"https://ror.org/01y1kjr75","country_code":"CN","type":"education","lineage":["https://openalex.org/I205237279"]},{"id":"https://openalex.org/I4210151209","display_name":"Collaborative Innovation Center of Chemical Science and Engineering Tianjin","ror":"https://ror.org/0225a5s12","country_code":"CN","type":"facility","lineage":["https://openalex.org/I162868743","https://openalex.org/I205237279","https://openalex.org/I4210151209"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Wensheng Cai","raw_affiliation_strings":["Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Tianjin 300071, China","Research Center for Analytical Sciences, College of Chemistry, Tianjin Key Laboratory of Biosensing and Molecular Recognition, Nankai University, Tianjin 300071, China"],"affiliations":[{"raw_affiliation_string":"Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Tianjin 300071, China","institution_ids":["https://openalex.org/I4210151209"]},{"raw_affiliation_string":"Research Center for Analytical Sciences, College of Chemistry, Tianjin Key Laboratory of Biosensing and Molecular Recognition, Nankai University, Tianjin 300071, China","institution_ids":["https://openalex.org/I205237279"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5010656224"],"corresponding_institution_ids":["https://openalex.org/I205237279","https://openalex.org/I4210151209"],"apc_list":null,"apc_paid":null,"fwci":0.9192,"has_fulltext":false,"cited_by_count":14,"citation_normalized_percentile":{"value":0.73794748,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"58","issue":"7","first_page":"1315","last_page":"1318"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9976000189781189,"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"}},"topics":[{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9976000189781189,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9959999918937683,"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/T10591","display_name":"Theoretical and Computational Physics","score":0.9957000017166138,"subfield":{"id":"https://openalex.org/subfields/3104","display_name":"Condensed Matter Physics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/metadynamics","display_name":"Metadynamics","score":0.8888436555862427},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.666258692741394},{"id":"https://openalex.org/keywords/estimator","display_name":"Estimator","score":0.630650520324707},{"id":"https://openalex.org/keywords/lagrangian","display_name":"Lagrangian","score":0.6192729473114014},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6166015267372131},{"id":"https://openalex.org/keywords/software","display_name":"Software","score":0.5696876049041748},{"id":"https://openalex.org/keywords/sampling","display_name":"Sampling (signal processing)","score":0.514928936958313},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.4703022837638855},{"id":"https://openalex.org/keywords/umbrella-sampling","display_name":"Umbrella sampling","score":0.4648323059082031},{"id":"https://openalex.org/keywords/energy","display_name":"Energy (signal processing)","score":0.4401973485946655},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.4395732581615448},{"id":"https://openalex.org/keywords/applied-mathematics","display_name":"Applied mathematics","score":0.22996845841407776},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.2201056182384491},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.18889957666397095},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.16767656803131104},{"id":"https://openalex.org/keywords/detector","display_name":"Detector","score":0.12350720167160034},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.08362960815429688},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.08242097496986389}],"concepts":[{"id":"https://openalex.org/C62752575","wikidata":"https://www.wikidata.org/wiki/Q6822487","display_name":"Metadynamics","level":3,"score":0.8888436555862427},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.666258692741394},{"id":"https://openalex.org/C185429906","wikidata":"https://www.wikidata.org/wiki/Q1130160","display_name":"Estimator","level":2,"score":0.630650520324707},{"id":"https://openalex.org/C53469067","wikidata":"https://www.wikidata.org/wiki/Q505735","display_name":"Lagrangian","level":2,"score":0.6192729473114014},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6166015267372131},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.5696876049041748},{"id":"https://openalex.org/C140779682","wikidata":"https://www.wikidata.org/wiki/Q210868","display_name":"Sampling (signal processing)","level":3,"score":0.514928936958313},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.4703022837638855},{"id":"https://openalex.org/C128747166","wikidata":"https://www.wikidata.org/wiki/Q7881414","display_name":"Umbrella sampling","level":3,"score":0.4648323059082031},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.4401973485946655},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.4395732581615448},{"id":"https://openalex.org/C28826006","wikidata":"https://www.wikidata.org/wiki/Q33521","display_name":"Applied mathematics","level":1,"score":0.22996845841407776},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.2201056182384491},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.18889957666397095},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.16767656803131104},{"id":"https://openalex.org/C94915269","wikidata":"https://www.wikidata.org/wiki/Q1834857","display_name":"Detector","level":2,"score":0.12350720167160034},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.08362960815429688},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.08242097496986389},{"id":"https://openalex.org/C76155785","wikidata":"https://www.wikidata.org/wiki/Q418","display_name":"Telecommunications","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000409","descriptor_name":"Alanine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000409","descriptor_name":"Alanine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000409","descriptor_name":"Alanine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009842","descriptor_name":"Oligopeptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009842","descriptor_name":"Oligopeptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009842","descriptor_name":"Oligopeptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013696","descriptor_name":"Temperature","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013696","descriptor_name":"Temperature","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013696","descriptor_name":"Temperature","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D045333","descriptor_name":"Nanotubes, Peptide","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D045333","descriptor_name":"Nanotubes, Peptide","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D045333","descriptor_name":"Nanotubes, Peptide","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"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":3,"locations":[{"id":"doi:10.1021/acs.jcim.8b00115","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.8b00115","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:29874076","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/29874076","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:HAL:hal-03603265v1","is_oa":false,"landing_page_url":"https://hal.univ-lorraine.fr/hal-03603265","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL (Le Centre pour la Communication Scientifique Directe)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1294671590","host_organization_name":"Centre National de la Recherche Scientifique","host_organization_lineage":["https://openalex.org/I1294671590"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Chemical Information and Modeling, 2018, 58 (7), pp.1315--1318. ⟨10.1021/acs.jcim.8b00115⟩","raw_type":"Journal articles"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.8799999952316284,"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7"}],"awards":[{"id":"https://openalex.org/G4680215813","display_name":null,"funder_award_id":"21773125","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G4839982722","display_name":null,"funder_award_id":"21373117","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G5844342392","display_name":null,"funder_award_id":"U1501501","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320322892","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":37,"referenced_works":["https://openalex.org/W1031578623","https://openalex.org/W1810694562","https://openalex.org/W1977569451","https://openalex.org/W1988159335","https://openalex.org/W1989992848","https://openalex.org/W1993177346","https://openalex.org/W2014574246","https://openalex.org/W2019465613","https://openalex.org/W2032518047","https://openalex.org/W2038964627","https://openalex.org/W2042821667","https://openalex.org/W2045441297","https://openalex.org/W2052194343","https://openalex.org/W2052867794","https://openalex.org/W2053081979","https://openalex.org/W2058971275","https://openalex.org/W2066951434","https://openalex.org/W2075956726","https://openalex.org/W2078629389","https://openalex.org/W2086817352","https://openalex.org/W2118233996","https://openalex.org/W2146411229","https://openalex.org/W2149655632","https://openalex.org/W2150532276","https://openalex.org/W2150981663","https://openalex.org/W2171047927","https://openalex.org/W2331705195","https://openalex.org/W2332177667","https://openalex.org/W2463208053","https://openalex.org/W2515801595","https://openalex.org/W2563321337","https://openalex.org/W2592925374","https://openalex.org/W2792143480","https://openalex.org/W2949223833","https://openalex.org/W2963724294","https://openalex.org/W3102225598","https://openalex.org/W3103902133"],"related_works":["https://openalex.org/W2331758362","https://openalex.org/W2952262944","https://openalex.org/W4301359208","https://openalex.org/W1563927246","https://openalex.org/W3010863162","https://openalex.org/W2777625898","https://openalex.org/W2211343430","https://openalex.org/W1996886712","https://openalex.org/W3131999517","https://openalex.org/W1964002518"],"abstract_inverted_index":{"Extended":[0],"adaptive":[1],"biasing":[2],"force":[3],"(eABF),":[4],"a":[5,29,75,90,114,125,132],"collective":[6],"variable":[7],"(CV)-based":[8],"importance-sampling":[9,122],"algorithm,":[10],"has":[11],"proven":[12],"to":[13,32,41,63,117,131],"be":[14,87],"very":[15],"robust":[16],"and":[17,43,51,59,71,104],"efficient":[18],"compared":[19],"with":[20,113],"the":[21,47,110,120],"original":[22],"ABF":[23],"algorithm.":[24],"Its":[25],"implementation":[26,85],"in":[27],"Colvars,":[28],"software":[30],"addition":[31],"molecular":[33],"dynamics":[34],"(MD)":[35],"engines,":[36,66],"is,":[37],"however,":[38],"currently":[39],"limited":[40],"NAMD":[42],"LAMMPS.":[44],"To":[45],"broaden":[46],"scope":[48],"of":[49],"eABF":[50],"its":[52,55],"variants,":[53],"like":[54],"generalized":[56],"form":[57],"(egABF),":[58],"make":[60],"them":[61],"available":[62],"other":[64,95],"MD":[65,102,134],"e.g.,":[67],"GROMACS,":[68],"AMBER,":[69],"CP2K,":[70],"openMM,":[72],"we":[73],"present":[74],"PLUMED-based":[76],"implementation,":[77],"called":[78],"extended-Lagrangian":[79,105],"free":[80],"energy":[81],"calculation":[82],"(ELF).":[83],"This":[84],"can":[86],"used":[88],"as":[89,100],"stand-alone":[91],"gradient":[92],"estimator":[93],"for":[94,124],"CV-based":[96],"sampling":[97],"algorithms,":[98],"such":[99],"temperature-accelerated":[101],"(TAMD)":[103],"metadynamics":[106],"(MtD).":[107],"ELF":[108],"provides":[109],"end":[111],"user":[112],"convenient":[115],"framework":[116],"help":[118],"select":[119],"best-suited":[121],"algorithm":[123],"given":[126],"application":[127],"without":[128],"any":[129],"commitment":[130],"particular":[133],"engine.":[135]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":2},{"year":2021,"cited_by_count":7},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":1}],"updated_date":"2026-02-25T08:12:03.925757","created_date":"2025-10-10T00:00:00"}