{"id":"https://openalex.org/W2038964627","doi":"https://doi.org/10.1137/10080600x","title":"Enhanced Sampling of Multidimensional Free-Energy Landscapes Using Adaptive Biasing Forces","display_name":"Enhanced Sampling of Multidimensional Free-Energy Landscapes Using Adaptive Biasing Forces","publication_year":2011,"publication_date":"2011-01-01","ids":{"openalex":"https://openalex.org/W2038964627","doi":"https://doi.org/10.1137/10080600x","mag":"2038964627"},"language":"en","primary_location":{"id":"doi:10.1137/10080600x","is_oa":false,"landing_page_url":"https://doi.org/10.1137/10080600x","pdf_url":null,"source":{"id":"https://openalex.org/S77200987","display_name":"SIAM Journal on Applied Mathematics","issn_l":"0036-1399","issn":["0036-1399","1095-712X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320508","host_organization_name":"Society for Industrial and Applied Mathematics","host_organization_lineage":["https://openalex.org/P4310320508"],"host_organization_lineage_names":["Society for Industrial and Applied Mathematics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"SIAM Journal on Applied Mathematics","raw_type":"journal-article"},"type":"article","indexed_in":["arxiv","crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/1008.3457","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5076283101","display_name":"Christophe Chipot","orcid":"https://orcid.org/0000-0002-9122-1698"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Christophe Chipot","raw_affiliation_strings":["Structure et R\u00e9activit\u00e9 des Syst\u00e8mes Mol\u00e9culaires Complexes"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Structure et R\u00e9activit\u00e9 des Syst\u00e8mes Mol\u00e9culaires Complexes","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5048560398","display_name":"Tony Leli\u00e8vre","orcid":"https://orcid.org/0000-0002-3412-113X"},"institutions":[{"id":"https://openalex.org/I4210128309","display_name":"CERMICS","ror":"https://ror.org/03wct8w46","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I142631665","https://openalex.org/I4210128309","https://openalex.org/I4210145102"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Tony Leli\u00e8vre","raw_affiliation_strings":["Methods and engineering of multiscale computing from atom to continuum","Centre d'Enseignement et de Recherche en Math\u00e9matiques et Calcul Scientifique"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Methods and engineering of multiscale computing from atom to continuum","institution_ids":[]},{"raw_affiliation_string":"Centre d'Enseignement et de Recherche en Math\u00e9matiques et Calcul Scientifique","institution_ids":["https://openalex.org/I4210128309"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":1.7608,"has_fulltext":true,"cited_by_count":33,"citation_normalized_percentile":{"value":0.84361921,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"71","issue":"5","first_page":"1673","last_page":"1695"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9997000098228455,"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"}},"topics":[{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9997000098228455,"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"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9984999895095825,"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/T11513","display_name":"stochastic dynamics and bifurcation","score":0.9973000288009644,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/biasing","display_name":"Biasing","score":0.7713495492935181},{"id":"https://openalex.org/keywords/convergence","display_name":"Convergence (economics)","score":0.6608679890632629},{"id":"https://openalex.org/keywords/sampling","display_name":"Sampling (signal processing)","score":0.6185777187347412},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6082339286804199},{"id":"https://openalex.org/keywords/adaptive-sampling","display_name":"Adaptive sampling","score":0.5306780934333801},{"id":"https://openalex.org/keywords/reaction-coordinate","display_name":"Reaction coordinate","score":0.5125224590301514},{"id":"https://openalex.org/keywords/langevin-dynamics","display_name":"Langevin dynamics","score":0.4842821955680847},{"id":"https://openalex.org/keywords/energy","display_name":"Energy (signal processing)","score":0.4566669762134552},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.3747290372848511},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.37332457304000854},{"id":"https://openalex.org/keywords/voltage","display_name":"Voltage","score":0.3408583402633667},{"id":"https://openalex.org/keywords/mathematical-optimization","display_name":"Mathematical optimization","score":0.3368138074874878},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.2927214503288269},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.16678211092948914},{"id":"https://openalex.org/keywords/monte-carlo-method","display_name":"Monte Carlo method","score":0.16501572728157043},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.11461591720581055}],"concepts":[{"id":"https://openalex.org/C20254490","wikidata":"https://www.wikidata.org/wiki/Q719550","display_name":"Biasing","level":3,"score":0.7713495492935181},{"id":"https://openalex.org/C2777303404","wikidata":"https://www.wikidata.org/wiki/Q759757","display_name":"Convergence (economics)","level":2,"score":0.6608679890632629},{"id":"https://openalex.org/C140779682","wikidata":"https://www.wikidata.org/wiki/Q210868","display_name":"Sampling (signal processing)","level":3,"score":0.6185777187347412},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6082339286804199},{"id":"https://openalex.org/C2781395549","wikidata":"https://www.wikidata.org/wiki/Q4680762","display_name":"Adaptive sampling","level":3,"score":0.5306780934333801},{"id":"https://openalex.org/C18553476","wikidata":"https://www.wikidata.org/wiki/Q1076414","display_name":"Reaction coordinate","level":2,"score":0.5125224590301514},{"id":"https://openalex.org/C2780004032","wikidata":"https://www.wikidata.org/wiki/Q6485978","display_name":"Langevin dynamics","level":2,"score":0.4842821955680847},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.4566669762134552},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3747290372848511},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.37332457304000854},{"id":"https://openalex.org/C165801399","wikidata":"https://www.wikidata.org/wiki/Q25428","display_name":"Voltage","level":2,"score":0.3408583402633667},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.3368138074874878},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.2927214503288269},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.16678211092948914},{"id":"https://openalex.org/C19499675","wikidata":"https://www.wikidata.org/wiki/Q232207","display_name":"Monte Carlo method","level":2,"score":0.16501572728157043},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.11461591720581055},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"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/C31972630","wikidata":"https://www.wikidata.org/wiki/Q844240","display_name":"Computer vision","level":1,"score":0.0},{"id":"https://openalex.org/C106131492","wikidata":"https://www.wikidata.org/wiki/Q3072260","display_name":"Filter (signal processing)","level":2,"score":0.0},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C162324750","wikidata":"https://www.wikidata.org/wiki/Q8134","display_name":"Economics","level":0,"score":0.0},{"id":"https://openalex.org/C50522688","wikidata":"https://www.wikidata.org/wiki/Q189833","display_name":"Economic growth","level":1,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1137/10080600x","is_oa":false,"landing_page_url":"https://doi.org/10.1137/10080600x","pdf_url":null,"source":{"id":"https://openalex.org/S77200987","display_name":"SIAM Journal on Applied Mathematics","issn_l":"0036-1399","issn":["0036-1399","1095-712X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320508","host_organization_name":"Society for Industrial and Applied Mathematics","host_organization_lineage":["https://openalex.org/P4310320508"],"host_organization_lineage_names":["Society for Industrial and Applied Mathematics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"SIAM Journal on Applied Mathematics","raw_type":"journal-article"},{"id":"pmh:oai:arXiv.org:1008.3457","is_oa":true,"landing_page_url":"http://arxiv.org/abs/1008.3457","pdf_url":"https://arxiv.org/pdf/1008.3457","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"text"},{"id":"pmh:oai:HAL:hal-00510981v1","is_oa":false,"landing_page_url":"https://hal.science/hal-00510981","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":"SIAM Journal on Applied Mathematics, 2011, 71 (5), pp.1673-1695. ⟨10.1137/10080600X⟩","raw_type":"Journal articles"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:1008.3457","is_oa":true,"landing_page_url":"http://arxiv.org/abs/1008.3457","pdf_url":"https://arxiv.org/pdf/1008.3457","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"text"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy","score":0.8500000238418579}],"awards":[{"id":"https://openalex.org/G553579311","display_name":"MEthodes G\u00e9om\u00e9triques et \u00e9chantillonnage: Application \u00e0 la Simulation mol\u00e9culaire","funder_award_id":"ANR-09-BLAN-0216","funder_id":"https://openalex.org/F4320320883","funder_display_name":"Agence Nationale de la Recherche"},{"id":"https://openalex.org/G8620456835","display_name":null,"funder_award_id":"ANR-09-BLAN-0216-01","funder_id":"https://openalex.org/F4320320883","funder_display_name":"Agence Nationale de la Recherche"}],"funders":[{"id":"https://openalex.org/F4320320883","display_name":"Agence Nationale de la Recherche","ror":"https://ror.org/00rbzpz17"},{"id":"https://openalex.org/F4320326256","display_name":"Grand \u00c9quipement National De Calcul Intensif","ror":"https://ror.org/0010d1q40"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2038964627.pdf","grobid_xml":"https://content.openalex.org/works/W2038964627.grobid-xml"},"referenced_works_count":71,"referenced_works":["https://openalex.org/W610242975","https://openalex.org/W1582932802","https://openalex.org/W1585160083","https://openalex.org/W1690887682","https://openalex.org/W1963673259","https://openalex.org/W1964296596","https://openalex.org/W1966768493","https://openalex.org/W1970897635","https://openalex.org/W1974030600","https://openalex.org/W1978033776","https://openalex.org/W1981449141","https://openalex.org/W1982803482","https://openalex.org/W1985927261","https://openalex.org/W1986117336","https://openalex.org/W1989992848","https://openalex.org/W1993190737","https://openalex.org/W1995907662","https://openalex.org/W1998404217","https://openalex.org/W2005183933","https://openalex.org/W2011378420","https://openalex.org/W2014574246","https://openalex.org/W2015097028","https://openalex.org/W2017268899","https://openalex.org/W2017698480","https://openalex.org/W2017835622","https://openalex.org/W2018632557","https://openalex.org/W2026313962","https://openalex.org/W2027408247","https://openalex.org/W2028702957","https://openalex.org/W2033579483","https://openalex.org/W2038758364","https://openalex.org/W2039680358","https://openalex.org/W2041694664","https://openalex.org/W2045535845","https://openalex.org/W2049076931","https://openalex.org/W2049902088","https://openalex.org/W2052867794","https://openalex.org/W2053096100","https://openalex.org/W2057220321","https://openalex.org/W2058064833","https://openalex.org/W2059202651","https://openalex.org/W2059906178","https://openalex.org/W2063045275","https://openalex.org/W2063527923","https://openalex.org/W2065965502","https://openalex.org/W2067174909","https://openalex.org/W2067299045","https://openalex.org/W2070736155","https://openalex.org/W2072417182","https://openalex.org/W2077070574","https://openalex.org/W2078629389","https://openalex.org/W2079591923","https://openalex.org/W2084516823","https://openalex.org/W2093595748","https://openalex.org/W2101621430","https://openalex.org/W2102074396","https://openalex.org/W2119773680","https://openalex.org/W2129020329","https://openalex.org/W2129824224","https://openalex.org/W2130390906","https://openalex.org/W2130401121","https://openalex.org/W2147396853","https://openalex.org/W2149655632","https://openalex.org/W2150981663","https://openalex.org/W2158476854","https://openalex.org/W2163262678","https://openalex.org/W2165529433","https://openalex.org/W2601797347","https://openalex.org/W2963276153","https://openalex.org/W3004570087","https://openalex.org/W3102225598"],"related_works":["https://openalex.org/W2038693912","https://openalex.org/W1991602789","https://openalex.org/W1582396021","https://openalex.org/W4210985407","https://openalex.org/W312558119","https://openalex.org/W138014004","https://openalex.org/W2075598034","https://openalex.org/W1829869244","https://openalex.org/W2335441444","https://openalex.org/W4323041403"],"abstract_inverted_index":{"We":[0],"propose":[1],"an":[2],"adaptive":[3,23],"biasing":[4,24],"algorithm":[5],"aimed":[6],"at":[7],"enhancing":[8],"the":[9,21,53,66,69,76,79],"sampling":[10],"of\\nmultimodal":[11],"measures":[12],"by":[13],"Langevin":[14],"dynamics.":[15],"The":[16,42,71],"underlying":[17],"idea":[18],"consists":[19],"in\\ngeneralizing":[20],"standard":[22],"force":[25],"method":[26,80],"commonly":[27],"used":[28],"in\\nconjunction":[29],"with":[30],"molecular":[31],"dynamics":[32],"to":[33],"handle":[34],"in":[35,61,85],"a":[36,62],"more":[37],"effective":[38],"fashion\\nmultidimensional":[39],"reaction":[40,51],"coordinates.":[41],"proposed":[43],"approach":[44],"is":[45],"anticipated":[46],"to\\nbe":[47],"particularly":[48],"useful":[49],"for":[50],"coordinates,":[52],"components":[54],"of":[55,65,68],"which":[56],"are\\nweakly":[57],"coupled,":[58],"as":[59,73,75],"illuminated":[60],"mathematical":[63],"analysis":[64],"long-time\\nconvergence":[67],"algorithm.":[70],"strength":[72],"well":[74],"intrinsic":[77],"limitation\\nof":[78],"are":[81],"discussed":[82],"and":[83],"illustrated":[84],"two":[86],"realistic":[87],"test":[88],"cases.\\n":[89]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":5},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":4},{"year":2014,"cited_by_count":3},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":2}],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2025-10-10T00:00:00"}