{"id":"https://openalex.org/W2759201567","doi":"https://doi.org/10.1002/jcc.25066","title":"Adaptive\u2010numerical\u2010bias metadynamics","display_name":"Adaptive\u2010numerical\u2010bias metadynamics","publication_year":2017,"publication_date":"2017-09-26","ids":{"openalex":"https://openalex.org/W2759201567","doi":"https://doi.org/10.1002/jcc.25066","mag":"2759201567","pmid":"https://pubmed.ncbi.nlm.nih.gov/28948616"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.25066","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.25066","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","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/A5087125461","display_name":"Neda Khanjari","orcid":null},"institutions":[{"id":"https://openalex.org/I90767664","display_name":"Persian Gulf University","ror":"https://ror.org/03n2mgj60","country_code":"IR","type":"education","lineage":["https://openalex.org/I90767664"]}],"countries":["IR"],"is_corresponding":false,"raw_author_name":"Neda Khanjari","raw_affiliation_strings":["Department of Chemistry College of Sciences, Persian Gulf University Boushehr 75168 Iran","Department of Chemistry, College of Sciences, Persian Gulf University, Boushehr, 75168 Iran"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry College of Sciences, Persian Gulf University Boushehr 75168 Iran","institution_ids":["https://openalex.org/I90767664"]},{"raw_affiliation_string":"Department of Chemistry, College of Sciences, Persian Gulf University, Boushehr, 75168 Iran","institution_ids":["https://openalex.org/I90767664"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5067759678","display_name":"Hossein Eslami","orcid":"https://orcid.org/0000-0002-1990-0469"},"institutions":[{"id":"https://openalex.org/I90767664","display_name":"Persian Gulf University","ror":"https://ror.org/03n2mgj60","country_code":"IR","type":"education","lineage":["https://openalex.org/I90767664"]}],"countries":["IR"],"is_corresponding":true,"raw_author_name":"Hossein Eslami","raw_affiliation_strings":["Department of Chemistry College of Sciences, Persian Gulf University Boushehr 75168 Iran","Department of Chemistry, College of Sciences, Persian Gulf University, Boushehr, 75168 Iran"],"raw_orcid":"https://orcid.org/0000-0002-1990-0469","affiliations":[{"raw_affiliation_string":"Department of Chemistry College of Sciences, Persian Gulf University Boushehr 75168 Iran","institution_ids":["https://openalex.org/I90767664"]},{"raw_affiliation_string":"Department of Chemistry, College of Sciences, Persian Gulf University, Boushehr, 75168 Iran","institution_ids":["https://openalex.org/I90767664"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5031860925","display_name":"Florian M\u00fcller\u2010Plathe","orcid":"https://orcid.org/0000-0002-9111-7786"},"institutions":[{"id":"https://openalex.org/I31512782","display_name":"Technische Universit\u00e4t Darmstadt","ror":"https://ror.org/05n911h24","country_code":"DE","type":"education","lineage":["https://openalex.org/I31512782"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Florian M\u00fcller\u2010Plathe","raw_affiliation_strings":["Eduard\u2010Zintl\u2010Institut f\u00fcr Anorganische und Physikalische Chemie, Technische Universit\u00e4t Darmstadt, Alarich\u2010Weiss\u2010Str. 8 Darmstadt 64287 Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Eduard\u2010Zintl\u2010Institut f\u00fcr Anorganische und Physikalische Chemie, Technische Universit\u00e4t Darmstadt, Alarich\u2010Weiss\u2010Str. 8 Darmstadt 64287 Germany","institution_ids":["https://openalex.org/I31512782"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5067759678"],"corresponding_institution_ids":["https://openalex.org/I90767664"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":1.6871,"has_fulltext":false,"cited_by_count":20,"citation_normalized_percentile":{"value":0.84898224,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":98},"biblio":{"volume":"38","issue":"31","first_page":"2721","last_page":"2729"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10591","display_name":"Theoretical and Computational Physics","score":0.9979000091552734,"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"}},"topics":[{"id":"https://openalex.org/T10591","display_name":"Theoretical and Computational Physics","score":0.9979000091552734,"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"}},{"id":"https://openalex.org/T12261","display_name":"Statistical Mechanics and Entropy","score":0.9898999929428101,"subfield":{"id":"https://openalex.org/subfields/3109","display_name":"Statistical and Nonlinear Physics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9733999967575073,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"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":0.9907240271568298},{"id":"https://openalex.org/keywords/biasing","display_name":"Biasing","score":0.8081097602844238},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.5108484625816345},{"id":"https://openalex.org/keywords/hamiltonian","display_name":"Hamiltonian (control theory)","score":0.48157215118408203},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.3761470317840576},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.29731273651123047},{"id":"https://openalex.org/keywords/voltage","display_name":"Voltage","score":0.28425711393356323},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2798854112625122},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.2656191885471344},{"id":"https://openalex.org/keywords/mathematical-optimization","display_name":"Mathematical optimization","score":0.20440903306007385},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.1726698875427246},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.14831671118736267}],"concepts":[{"id":"https://openalex.org/C62752575","wikidata":"https://www.wikidata.org/wiki/Q6822487","display_name":"Metadynamics","level":3,"score":0.9907240271568298},{"id":"https://openalex.org/C20254490","wikidata":"https://www.wikidata.org/wiki/Q719550","display_name":"Biasing","level":3,"score":0.8081097602844238},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.5108484625816345},{"id":"https://openalex.org/C130787639","wikidata":"https://www.wikidata.org/wiki/Q5645293","display_name":"Hamiltonian (control theory)","level":2,"score":0.48157215118408203},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3761470317840576},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.29731273651123047},{"id":"https://openalex.org/C165801399","wikidata":"https://www.wikidata.org/wiki/Q25428","display_name":"Voltage","level":2,"score":0.28425711393356323},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2798854112625122},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2656191885471344},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.20440903306007385},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.1726698875427246},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.14831671118736267}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1002/jcc.25066","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.25066","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},{"id":"pmid:28948616","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/28948616","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 computational chemistry","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy","score":0.8999999761581421}],"awards":[],"funders":[{"id":"https://openalex.org/F4320320879","display_name":"Deutsche Forschungsgemeinschaft","ror":"https://ror.org/018mejw64"},{"id":"https://openalex.org/F4320328682","display_name":"Persian Gulf University","ror":"https://ror.org/03n2mgj60"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":45,"referenced_works":["https://openalex.org/W1906544940","https://openalex.org/W1984653526","https://openalex.org/W1988529738","https://openalex.org/W1989753444","https://openalex.org/W1993485325","https://openalex.org/W1994012733","https://openalex.org/W1996886712","https://openalex.org/W1998158055","https://openalex.org/W1999231582","https://openalex.org/W2002561835","https://openalex.org/W2003582562","https://openalex.org/W2018432024","https://openalex.org/W2021089897","https://openalex.org/W2022251008","https://openalex.org/W2027384625","https://openalex.org/W2028875836","https://openalex.org/W2035266068","https://openalex.org/W2041694664","https://openalex.org/W2042821667","https://openalex.org/W2046875939","https://openalex.org/W2051455807","https://openalex.org/W2057806291","https://openalex.org/W2062393760","https://openalex.org/W2066951434","https://openalex.org/W2085340093","https://openalex.org/W2085880232","https://openalex.org/W2086817352","https://openalex.org/W2087223640","https://openalex.org/W2089449476","https://openalex.org/W2090913292","https://openalex.org/W2091283009","https://openalex.org/W2092204065","https://openalex.org/W2096955390","https://openalex.org/W2099110058","https://openalex.org/W2112154906","https://openalex.org/W2116179721","https://openalex.org/W2123891429","https://openalex.org/W2143121830","https://openalex.org/W2149655632","https://openalex.org/W2159983523","https://openalex.org/W2588044270","https://openalex.org/W3099123759","https://openalex.org/W3103902133","https://openalex.org/W4234347480","https://openalex.org/W4301819068"],"related_works":["https://openalex.org/W2599759970","https://openalex.org/W1633592986","https://openalex.org/W1979607105","https://openalex.org/W4385857439","https://openalex.org/W2020879467","https://openalex.org/W1970701509","https://openalex.org/W4249231514","https://openalex.org/W4242006566","https://openalex.org/W4220878319","https://openalex.org/W4390814140"],"abstract_inverted_index":{"A":[0],"metadynamics":[1,40,148],"scheme":[2],"is":[3,11,64,81,125,137],"presented":[4],"in":[5,38,96,108],"which":[6],"the":[7,21,26,52,55,60,67,72,76,79,83,90,94,97,101,113,133,146],"free":[8,114],"energy":[9,115],"surface":[10],"filled":[12],"with":[13,33,145],"progressively":[14],"adding":[15,31],"adaptive":[16,48,61],"biasing":[17,49,62,84],"potentials,":[18],"obtained":[19],"from":[20],"accumulated":[22],"probability":[23],"distribution":[24],"of":[25,30,54,59,78,92,103,105,117],"collective":[27],"variables.":[28],"Instead":[29],"Gaussians":[32,104],"assigned":[34],"height":[35,107],"and":[36,128,136,142],"width":[37],"conventional":[39,134],"method,":[41],"here":[42],"we":[43],"add":[44],"a":[45],"more":[46,126,130],"realistic":[47],"potential":[50,63],"to":[51],"Hamiltonian":[53],"system.":[56],"The":[57],"shape":[58],"adjusted":[65],"on":[66],"fly":[68],"by":[69,100],"sampling":[70],"over":[71],"visited":[73],"states.":[74],"As":[75],"top":[77],"barrier":[80],"approached,":[82],"potentials":[85],"become":[86],"wider.":[87],"This":[88],"decreases":[89],"problem":[91],"trapping":[93],"system":[95],"niches,":[98],"introduced":[99],"addition":[102],"fixed":[106],"metadynamics.":[109],"Our":[110],"results":[111],"for":[112],"profiles":[116],"three":[118],"test":[119],"systems":[120],"show":[121],"that":[122],"this":[123],"method":[124],"accurate":[127],"converges":[129],"quickly":[131],"than":[132],"metadynamics,":[135],"quite":[138],"comparable":[139],"(in":[140],"accuracy":[141],"convergence":[143],"rate)":[144],"well-tempered":[147],"method.":[149],"\u00a9":[150],"2017":[151],"Wiley":[152],"Periodicals,":[153],"Inc.":[154]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}