{"id":"https://openalex.org/W2052017179","doi":"https://doi.org/10.1002/(sici)1096-987x(199703)18:4<449::aid-jcc1>3.0.co;2-t","title":"Free energies of hydration from thermodynamic integration: Comparison of molecular mechanics force fields and evaluation of calculation accuracy","display_name":"Free energies of hydration from thermodynamic integration: Comparison of molecular mechanics force fields and evaluation of calculation accuracy","publication_year":1997,"publication_date":"1997-03-01","ids":{"openalex":"https://openalex.org/W2052017179","doi":"https://doi.org/10.1002/(sici)1096-987x(199703)18:4<449::aid-jcc1>3.0.co;2-t","mag":"2052017179"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(199703)18:4<449::aid-jcc1>3.0.co;2-t","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199703)18:4<449::aid-jcc1>3.0.co;2-t","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"],"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/A5082550931","display_name":"Volkhard Helms","orcid":"https://orcid.org/0000-0002-2180-9154"},"institutions":[{"id":"https://openalex.org/I4210153543","display_name":"European Molecular Biology Laboratory","ror":"https://ror.org/050589e39","country_code":"DE","type":"government","lineage":["https://openalex.org/I4210138560","https://openalex.org/I4210153543"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Volkhard Helms","raw_affiliation_strings":["European Molecular Biology Laboratory, Meyerhofstr. 1, 69117 Heidelberg, Germany"],"affiliations":[{"raw_affiliation_string":"European Molecular Biology Laboratory, Meyerhofstr. 1, 69117 Heidelberg, Germany","institution_ids":["https://openalex.org/I4210153543"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5005498993","display_name":"Rebecca C. Wade","orcid":"https://orcid.org/0000-0001-5951-8670"},"institutions":[{"id":"https://openalex.org/I4210153543","display_name":"European Molecular Biology Laboratory","ror":"https://ror.org/050589e39","country_code":"DE","type":"government","lineage":["https://openalex.org/I4210138560","https://openalex.org/I4210153543"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Rebecca C. Wade","raw_affiliation_strings":["European Molecular Biology Laboratory, Meyerhofstr. 1, 69117 Heidelberg, Germany"],"affiliations":[{"raw_affiliation_string":"European Molecular Biology Laboratory, Meyerhofstr. 1, 69117 Heidelberg, Germany","institution_ids":["https://openalex.org/I4210153543"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5005498993"],"corresponding_institution_ids":["https://openalex.org/I4210153543"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":4.3993,"has_fulltext":false,"cited_by_count":41,"citation_normalized_percentile":{"value":0.95241549,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"18","issue":"4","first_page":"449","last_page":"462"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9998000264167786,"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":0.9998000264167786,"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":0.9987000226974487,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9975000023841858,"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/chemistry","display_name":"Chemistry","score":0.7769461870193481},{"id":"https://openalex.org/keywords/partial-charge","display_name":"Partial charge","score":0.7642547488212585},{"id":"https://openalex.org/keywords/force-field","display_name":"Force field (fiction)","score":0.7530670166015625},{"id":"https://openalex.org/keywords/thermodynamic-integration","display_name":"Thermodynamic integration","score":0.7516148090362549},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.7124543190002441},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.5889350771903992},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.5283458828926086},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4762137830257416},{"id":"https://openalex.org/keywords/chemical-polarity","display_name":"Chemical polarity","score":0.461504727602005},{"id":"https://openalex.org/keywords/atomic-charge","display_name":"Atomic charge","score":0.44260096549987793},{"id":"https://openalex.org/keywords/water-model","display_name":"Water model","score":0.43341463804244995},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.3234652280807495},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.12367257475852966},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.10391822457313538}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7769461870193481},{"id":"https://openalex.org/C12892243","wikidata":"https://www.wikidata.org/wiki/Q901147","display_name":"Partial charge","level":3,"score":0.7642547488212585},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.7530670166015625},{"id":"https://openalex.org/C141780669","wikidata":"https://www.wikidata.org/wiki/Q7783161","display_name":"Thermodynamic integration","level":3,"score":0.7516148090362549},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.7124543190002441},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5889350771903992},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.5283458828926086},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4762137830257416},{"id":"https://openalex.org/C61978335","wikidata":"https://www.wikidata.org/wiki/Q506623","display_name":"Chemical polarity","level":3,"score":0.461504727602005},{"id":"https://openalex.org/C2993467848","wikidata":"https://www.wikidata.org/wiki/Q901147","display_name":"Atomic charge","level":3,"score":0.44260096549987793},{"id":"https://openalex.org/C119049451","wikidata":"https://www.wikidata.org/wiki/Q3318070","display_name":"Water model","level":3,"score":0.43341463804244995},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.3234652280807495},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.12367257475852966},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.10391822457313538},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(199703)18:4<449::aid-jcc1>3.0.co;2-t","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199703)18:4<449::aid-jcc1>3.0.co;2-t","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"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.5600000023841858,"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":55,"referenced_works":["https://openalex.org/W1625910593","https://openalex.org/W1963737263","https://openalex.org/W1965621253","https://openalex.org/W1966041739","https://openalex.org/W1970578051","https://openalex.org/W1976161355","https://openalex.org/W1976499671","https://openalex.org/W1980381306","https://openalex.org/W1980705414","https://openalex.org/W1981907708","https://openalex.org/W1982150919","https://openalex.org/W1982283652","https://openalex.org/W1990128477","https://openalex.org/W1990770573","https://openalex.org/W2002004665","https://openalex.org/W2016860778","https://openalex.org/W2021284440","https://openalex.org/W2023329499","https://openalex.org/W2025592635","https://openalex.org/W2028055245","https://openalex.org/W2028737982","https://openalex.org/W2030827454","https://openalex.org/W2030989748","https://openalex.org/W2032139608","https://openalex.org/W2035266068","https://openalex.org/W2040176110","https://openalex.org/W2041189078","https://openalex.org/W2041560550","https://openalex.org/W2047730466","https://openalex.org/W2049475242","https://openalex.org/W2053759741","https://openalex.org/W2065655440","https://openalex.org/W2069897994","https://openalex.org/W2073775843","https://openalex.org/W2075369230","https://openalex.org/W2075701764","https://openalex.org/W2076820287","https://openalex.org/W2077954341","https://openalex.org/W2079760832","https://openalex.org/W2087332582","https://openalex.org/W2088825361","https://openalex.org/W2100816704","https://openalex.org/W2102537419","https://openalex.org/W2106140689","https://openalex.org/W2107029002","https://openalex.org/W2122199548","https://openalex.org/W2123893469","https://openalex.org/W2130102655","https://openalex.org/W2145228123","https://openalex.org/W2151334055","https://openalex.org/W2152253130","https://openalex.org/W2155554859","https://openalex.org/W2167279962","https://openalex.org/W2323701100","https://openalex.org/W2609757392"],"related_works":["https://openalex.org/W3094150687","https://openalex.org/W2052369156","https://openalex.org/W2008176592","https://openalex.org/W2400816139","https://openalex.org/W2604036686","https://openalex.org/W2146264089","https://openalex.org/W2280408231","https://openalex.org/W3190044890","https://openalex.org/W2052017179","https://openalex.org/W1996156386"],"abstract_inverted_index":{"Four":[0],"commonly":[1],"used":[2],"molecular":[3,26,191,222],"mechanics":[4],"force":[5,58,85,157],"fields,":[6,86],"CHARMM22,":[7],"OPLS,":[8],"CVFF,":[9],"and":[10,36,43,76,82,114,195,206],"GROMOS87,":[11,89,106],"are":[12,103,134],"compared":[13],"for":[14,30,53,88,93,111,151,180,210,213],"their":[15],"ability":[16],"to":[17,136],"reproduce":[18],"experimental":[19,166],"free":[20,185],"energies":[21],"of":[22,33,55,64,100,124,164,168,176,197,216,225,236,242,253],"hydration":[23,184],"(\u0394Ghydr)":[24],"from":[25,70],"dynamics":[27,223],"(MD)":[28],"simulations":[29,224,241],"a":[31,159],"set":[32,215],"small":[34,131,217],"nonpolar":[35],"polar":[37],"organic":[38],"molecules:":[39],"propane,":[40],"cyclopropane,":[41],"dimethylether,":[42],"acetone.":[44],"\u0394Ghydr":[45,94,150,160,211],"values":[46],"were":[47,202],"calculated":[48,148,189],"by":[49,80,119,190,258],"multiconfiguration":[50],"thermodynamic":[51,199],"integration":[52,200],"each":[54],"the":[56,107,121,125,137,149,154,165,177,198,214],"different":[57,62],"fields":[59],"with":[60,109],"three":[61],"sets":[63],"partial":[65,97],"atomic":[66,98],"charges:":[67],"full":[68],"charges":[69,78,99],"an":[71,182,231,248],"electrostatic":[72],"potential":[73],"fit":[74],"(ESP),":[75],"ESP":[77],"scaled":[79],"0.8":[81],"0.6.":[83],"All":[84],"except":[87],"give":[90,230],"reasonable":[91],"results":[92],"\u00b7":[95],"if":[96],"appropriate":[101],"magnitude":[102],"assigned.":[104],"For":[105],"agreement":[108],"experiment":[110],"hydrocarbons":[112],"(propane":[113],"ethane)":[115],"was":[116,171],"improved":[117],"considerably":[118],"modifying":[120],"repulsive":[122],"part":[123],"carbon-water":[126],"oxygen":[127],"Lennard-Jones":[128],"potential.":[129],"The":[130,193],"molecules":[132,179,218],"studied":[133],"related":[135],"chemical":[138],"moieties":[139],"constituting":[140],"camphor":[141],"(C10Hl6O).":[142],"By":[143],"invoking":[144],"force-field":[145],"transferability,":[146],"we":[147,207],"camphor.":[152],"With":[153],"modified":[155],"GROMOS":[156],"field,":[158],"within":[161],"4":[162],"kJ/mol":[163,170],"value":[167],"\u221214.8":[169],"obtained.":[172],"Camphor":[173],"is":[174],"one":[175],"largest":[178],"which":[181],"absolute":[183],"energy":[186],"has":[187],"been":[188],"simulation.":[192],"accuracy":[194],"reliability":[196],"calculations":[201,212],"analyzed":[203],"in":[204,219,228,245],"detail":[205],"found":[208],"that,":[209],"aqueous":[220],"solution,":[221],"0.8\u20131.0":[226],"ns":[227],"length":[229,246],"upper":[232,249],"statistical":[233,250],"error":[234,251],"bound":[235,252],"1.5":[237],"kJ/mol,":[238],"whereas":[239],"shorter":[240],"0.25":[243],"nm":[244],"given":[247],"3.5":[254],"kJ/mol.":[255],"\u00a9":[256],"1997":[257],"John":[259],"Wiley":[260],"&":[261],"Sons,":[262],"Inc.":[263]},"counts_by_year":[{"year":2018,"cited_by_count":1},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
