{"id":"https://openalex.org/W2016252483","doi":"https://doi.org/10.1021/ct400116g","title":"Matching of Additive and Polarizable Force Fields for Multiscale Condensed Phase Simulations","display_name":"Matching of Additive and Polarizable Force Fields for Multiscale Condensed Phase Simulations","publication_year":2013,"publication_date":"2013-05-29","ids":{"openalex":"https://openalex.org/W2016252483","doi":"https://doi.org/10.1021/ct400116g","mag":"2016252483","pmid":"https://pubmed.ncbi.nlm.nih.gov/23997691","pmcid":"https://www.ncbi.nlm.nih.gov/pmc/articles/3752912"},"language":"en","primary_location":{"id":"doi:10.1021/ct400116g","doi":"https://doi.org/10.1021/ct400116g","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ct400116g","pdf_url":null,"source":{"id":"https://openalex.org/S189701308","display_name":"Journal of Chemical Theory and Computation","issn_l":"1549-9618","issn":["1549-9618","1549-9626"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-2","ki-jl-2","medline","norway-2","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Theory and Computation","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3752912","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5101907495","display_name":"Christopher M. Baker","orcid":"https://orcid.org/0000-0002-9834-5351","observed_orcids":["https://orcid.org/0000-0002-9834-5351"]},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Christopher M. Baker","raw_affiliation_strings":["University of Cambridge, Department of Chemistry, Lensfield Road, Cambridge, CB2 1EW, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"University of Cambridge, Department of Chemistry, Lensfield Road, Cambridge, CB2 1EW, United Kingdom","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5059620610","display_name":"Robert B. Best","orcid":"https://orcid.org/0000-0002-7893-3543","observed_orcids":["https://orcid.org/0000-0002-7893-3543"]},"institutions":[{"id":"https://openalex.org/I1299303238","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88","country_code":"US","type":"government","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238"]},{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]},{"id":"https://openalex.org/I4210090567","display_name":"National Institute of Diabetes and Digestive and Kidney Diseases","ror":"https://ror.org/00adh9b73","country_code":"US","type":"facility","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238","https://openalex.org/I4210090567"]}],"countries":["GB","US"],"is_corresponding":true,"raw_author_name":"Robert B. Best","raw_affiliation_strings":["Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland 20892-0520, United States","University of Cambridge, Department of Chemistry, Lensfield Road, Cambridge, CB2 1EW, United Kingdom","Laboratory of Chemical Physics, National#R#Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland 20892-0520,#R#United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland 20892-0520, United States","institution_ids":["https://openalex.org/I1299303238","https://openalex.org/I4210090567"]},{"raw_affiliation_string":"University of Cambridge, Department of Chemistry, Lensfield Road, Cambridge, CB2 1EW, United Kingdom","institution_ids":["https://openalex.org/I241749"]},{"raw_affiliation_string":"Laboratory of Chemical Physics, National#R#Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland 20892-0520,#R#United States","institution_ids":["https://openalex.org/I1299303238","https://openalex.org/I4210090567"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5059620610"],"corresponding_institution_ids":["https://openalex.org/I1299303238","https://openalex.org/I241749","https://openalex.org/I4210090567"],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":null,"fwci":2.0089,"has_fulltext":false,"cited_by_count":24,"citation_normalized_percentile":{"value":0.86701277,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":99},"biblio":{"volume":"9","issue":"6","first_page":"2826","last_page":"2837"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.5853999853134155,"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":0.5853999853134155,"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/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.274399995803833,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.12559999525547028,"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/polarizable-force-field","display_name":"polarizable force field","score":0.9480000138282776},{"id":"https://openalex.org/keywords/electronic-polarization","display_name":"electronic polarization","score":0.8029999732971191},{"id":"https://openalex.org/keywords/multiscale-modeling","display_name":"multiscale modeling","score":0.6650000214576721},{"id":"https://openalex.org/keywords/condensed-phase-simulation","display_name":"condensed phase simulation","score":0.640999972820282},{"id":"https://openalex.org/keywords/information-theory","display_name":"information theory","score":0.5759999752044678},{"id":"https://openalex.org/keywords/charge-assignment","display_name":"charge assignment","score":0.597000002861023},{"id":"https://openalex.org/keywords/coarse-graining","display_name":"coarse-graining","score":0.7860000133514404},{"id":"https://openalex.org/keywords/biomolecular-force-fields","display_name":"biomolecular force fields","score":0.7020000219345093}],"concepts":[{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.6680176854133606},{"id":"https://openalex.org/C139287275","wikidata":"https://www.wikidata.org/wiki/Q869891","display_name":"Polarizability","level":3,"score":0.5553116202354431},{"id":"https://openalex.org/C165064840","wikidata":"https://www.wikidata.org/wiki/Q1321061","display_name":"Matching (statistics)","level":2,"score":0.46954068541526794},{"id":"https://openalex.org/C44280652","wikidata":"https://www.wikidata.org/wiki/Q104837","display_name":"Phase (matter)","level":2,"score":0.4662296772003174},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.45840293169021606},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.4395018219947815},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.4143570065498352},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.41094234585762024},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.3779793977737427},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3703737258911133},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.3618980050086975},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2597462236881256},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.2543920874595642},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.1618896722793579},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.1559288203716278},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.13664990663528442},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.12609124183654785},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1021/ct400116g","doi":"https://doi.org/10.1021/ct400116g","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ct400116g","pdf_url":null,"source":{"id":"https://openalex.org/S189701308","display_name":"Journal of Chemical Theory and Computation","issn_l":"1549-9618","issn":["1549-9618","1549-9626"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-2","ki-jl-2","medline","norway-2","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Theory and Computation","raw_type":"journal-article"},{"id":"pmid:23997691","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/23997691","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical theory and computation","raw_type":"Journal Article"},{"id":"pmh:oai:europepmc.org:3025246","doi":null,"is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3752912","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"Text"},{"id":"pmh:oai:pubmedcentral.nih.gov:3752912","doi":null,"is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3752912","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":"J Chem Theory Comput","raw_type":"Text"}],"best_oa_location":{"id":"pmh:oai:europepmc.org:3025246","doi":null,"is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3752912","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"Text"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G2225345073","display_name":null,"funder_award_id":"Z99 DK999999","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"},{"id":"https://openalex.org/G5145334339","display_name":null,"funder_award_id":"Z99 OD999999","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"},{"id":"https://openalex.org/G6969890512","display_name":null,"funder_award_id":"Z99 DA999999","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"}],"funders":[{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":100,"referenced_works":["https://openalex.org/W1530754360","https://openalex.org/W1965555277","https://openalex.org/W1967586121","https://openalex.org/W1967737979","https://openalex.org/W1968190829","https://openalex.org/W1968489137","https://openalex.org/W1970560090","https://openalex.org/W1972399880","https://openalex.org/W1972758026","https://openalex.org/W1973348284","https://openalex.org/W1975198730","https://openalex.org/W1976499671","https://openalex.org/W1983160087","https://openalex.org/W1989028441","https://openalex.org/W1990583916","https://openalex.org/W1991794210","https://openalex.org/W1992191950","https://openalex.org/W1992233017","https://openalex.org/W1995746827","https://openalex.org/W1996156386","https://openalex.org/W1996420136","https://openalex.org/W2000793695","https://openalex.org/W2001069120","https://openalex.org/W2001443877","https://openalex.org/W2015324838","https://openalex.org/W2015530654","https://openalex.org/W2017544790","https://openalex.org/W2018021656","https://openalex.org/W2020546548","https://openalex.org/W2023812284","https://openalex.org/W2024060531","https://openalex.org/W2024726841","https://openalex.org/W2027021450","https://openalex.org/W2027408247","https://openalex.org/W2028331861","https://openalex.org/W2028496317","https://openalex.org/W2032204983","https://openalex.org/W2033191555","https://openalex.org/W2033529815","https://openalex.org/W2035169816","https://openalex.org/W2035199159","https://openalex.org/W2035978779","https://openalex.org/W2037487933","https://openalex.org/W2039198815","https://openalex.org/W2039631289","https://openalex.org/W2040809566","https://openalex.org/W2041074466","https://openalex.org/W2041638382","https://openalex.org/W2043429268","https://openalex.org/W2045315192","https://openalex.org/W2045596349","https://openalex.org/W2046136961","https://openalex.org/W2049475242","https://openalex.org/W2052571571","https://openalex.org/W2055585899","https://openalex.org/W2057653269","https://openalex.org/W2058834481","https://openalex.org/W2058955158","https://openalex.org/W2059180549","https://openalex.org/W2059282894","https://openalex.org/W2060079863","https://openalex.org/W2060174126","https://openalex.org/W2060366601","https://openalex.org/W2061969981","https://openalex.org/W2062845464","https://openalex.org/W2065111741","https://openalex.org/W2066373790","https://openalex.org/W2067174909","https://openalex.org/W2067236515","https://openalex.org/W2068629260","https://openalex.org/W2069123478","https://openalex.org/W2069123867","https://openalex.org/W2070753604","https://openalex.org/W2071612773","https://openalex.org/W2073898109","https://openalex.org/W2074980249","https://openalex.org/W2075093176","https://openalex.org/W2078739121","https://openalex.org/W2079372760","https://openalex.org/W2080131977","https://openalex.org/W2081847959","https://openalex.org/W2082131458","https://openalex.org/W2088845119","https://openalex.org/W2089788111","https://openalex.org/W2093221728","https://openalex.org/W2101993641","https://openalex.org/W2104529244","https://openalex.org/W2106140689","https://openalex.org/W2132262459","https://openalex.org/W2135974653","https://openalex.org/W2136184368","https://openalex.org/W2137195231","https://openalex.org/W2149263899","https://openalex.org/W2163925201","https://openalex.org/W2315189679","https://openalex.org/W2323439927","https://openalex.org/W2328874718","https://openalex.org/W2402393832","https://openalex.org/W3011089536","https://openalex.org/W4234347480"],"related_works":["https://openalex.org/W4210995006","https://openalex.org/W2493486969","https://openalex.org/W2989600197","https://openalex.org/W2048643715","https://openalex.org/W3004751286","https://openalex.org/W2402393832","https://openalex.org/W2003234404","https://openalex.org/W2076497939","https://openalex.org/W3047122341","https://openalex.org/W2420322155"],"abstract_inverted_index":{"Inclusion":[0],"of":[1,7,15,26,42,55,121,173],"electronic":[2],"polarization":[3,56],"effects":[4],"is":[5,29,137],"one":[6],"the":[8,13,30,43,73,82,102,113,119,140,157,174],"key":[9],"aspects":[10],"in":[11,75,139],"which":[12,33],"accuracy":[14],"current":[16],"biomolecular":[17],"force":[18,176],"fields":[19],"may":[20,48,68],"be":[21,49,69,156],"improved.":[22],"The":[23,164],"principal":[24],"drawback":[25],"such":[27],"approaches":[28],"computational":[31],"cost,":[32],"typically":[34],"ranges":[35],"from":[36],"3":[37],"to":[38,71,88,100,160],"10":[39],"times":[40],"that":[41,67,108,154],"equivalent":[44],"additive":[45,83,106,152,165],"model,":[46],"and":[47,116],"greater":[50],"for":[51,104,130,147,150],"more":[52],"sophisticated":[53],"treatments":[54],"or":[57],"other":[58],"many-body":[59],"effects.":[60],"Here,":[61],"we":[62,117,142],"present":[63],"a":[64,86,94,125,144],"multiscale":[65],"approach":[66],"used":[70],"enhance":[72],"sampling":[74,123],"simulations":[76],"with":[77,112],"polarizable":[78,114,162,175],"models,":[79],"by":[80,169,180],"using":[81],"model":[84,107,132,153],"as":[85],"tool":[87],"explore":[89],"configuration":[90],"space.":[91],"We":[92],"use":[93],"method":[95,146],"based":[96],"on":[97],"information":[98],"theory":[99],"determine":[101],"charges":[103,149,166],"an":[105,151,170],"has":[109],"optimal":[110],"overlap":[111],"one,":[115],"demonstrate":[118],"feasibility":[120],"enhancing":[122],"via":[124],"hybrid":[126],"replica":[127],"exchange":[128],"scheme":[129],"several":[131],"systems.":[133],"An":[134],"additional":[135],"advantage":[136],"that,":[138],"process,":[141],"obtain":[143],"systematic":[145],"deriving":[148],"will":[155],"natural":[158],"complement":[159],"its":[161],"parent.":[163],"are":[167],"found":[168],"effective":[171],"coarse-graining":[172],"field,":[177],"rather":[178],"than":[179],"ad":[181],"hoc":[182],"procedures.":[183]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2022,"cited_by_count":2},{"year":2020,"cited_by_count":1},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":4},{"year":2014,"cited_by_count":7},{"year":2013,"cited_by_count":2}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2016-06-24T00:00:00"}