{"id":"https://openalex.org/W2015307438","doi":"https://doi.org/10.1002/(sici)1096-987x(199906)20:8<749::aid-jcc1>3.0.co;2-i","title":"Generalized linear response method: Application to hydration free energy calculations","display_name":"Generalized linear response method: Application to hydration free energy calculations","publication_year":1999,"publication_date":"1999-06-01","ids":{"openalex":"https://openalex.org/W2015307438","doi":"https://doi.org/10.1002/(sici)1096-987x(199906)20:8<749::aid-jcc1>3.0.co;2-i","mag":"2015307438","pmid":"https://pubmed.ncbi.nlm.nih.gov/35619461"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(199906)20:8<749::aid-jcc1>3.0.co;2-i","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199906)20:8<749::aid-jcc1>3.0.co;2-i","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/A5024977426","display_name":"Xin Chen","orcid":"https://orcid.org/0000-0002-5120-1983"},"institutions":[{"id":"https://openalex.org/I114027177","display_name":"University of North Carolina at Chapel Hill","ror":"https://ror.org/0130frc33","country_code":"US","type":"education","lineage":["https://openalex.org/I114027177"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Xin Chen","raw_affiliation_strings":["Laboratory for Molecular Modeling, Division of Medicinal Chemistry and Natural Products, School of Pharmacy, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599"],"affiliations":[{"raw_affiliation_string":"Laboratory for Molecular Modeling, Division of Medicinal Chemistry and Natural Products, School of Pharmacy, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599","institution_ids":["https://openalex.org/I114027177"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5078536199","display_name":"Alexander Tropsha","orcid":"https://orcid.org/0000-0003-3802-8896"},"institutions":[{"id":"https://openalex.org/I114027177","display_name":"University of North Carolina at Chapel Hill","ror":"https://ror.org/0130frc33","country_code":"US","type":"education","lineage":["https://openalex.org/I114027177"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Alexander Tropsha","raw_affiliation_strings":["Laboratory for Molecular Modeling, Division of Medicinal Chemistry and Natural Products, School of Pharmacy, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599"],"affiliations":[{"raw_affiliation_string":"Laboratory for Molecular Modeling, Division of Medicinal Chemistry and Natural Products, School of Pharmacy, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599","institution_ids":["https://openalex.org/I114027177"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5078536199"],"corresponding_institution_ids":["https://openalex.org/I114027177"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":0.4643,"has_fulltext":false,"cited_by_count":5,"citation_normalized_percentile":{"value":0.59309933,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"20","issue":"8","first_page":"749","last_page":"759"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9993000030517578,"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":0.9993000030517578,"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":0.9968000054359436,"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":0.9901999831199646,"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/van-der-waals-force","display_name":"van der Waals force","score":0.8018512725830078},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5673589706420898},{"id":"https://openalex.org/keywords/point-particle","display_name":"Point particle","score":0.5578669309616089},{"id":"https://openalex.org/keywords/atom","display_name":"Atom (system on chip)","score":0.43694251775741577},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.4231993854045868},{"id":"https://openalex.org/keywords/particle","display_name":"Particle (ecology)","score":0.4202215075492859},{"id":"https://openalex.org/keywords/energy","display_name":"Energy (signal processing)","score":0.41329723596572876},{"id":"https://openalex.org/keywords/solvation","display_name":"Solvation","score":0.41096335649490356},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.33248037099838257},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.2736092805862427},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.26822298765182495},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.1985759437084198}],"concepts":[{"id":"https://openalex.org/C126061179","wikidata":"https://www.wikidata.org/wiki/Q189627","display_name":"van der Waals force","level":3,"score":0.8018512725830078},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5673589706420898},{"id":"https://openalex.org/C175749648","wikidata":"https://www.wikidata.org/wiki/Q1068091","display_name":"Point particle","level":2,"score":0.5578669309616089},{"id":"https://openalex.org/C58312451","wikidata":"https://www.wikidata.org/wiki/Q4817200","display_name":"Atom (system on chip)","level":2,"score":0.43694251775741577},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.4231993854045868},{"id":"https://openalex.org/C2778517922","wikidata":"https://www.wikidata.org/wiki/Q7140482","display_name":"Particle (ecology)","level":2,"score":0.4202215075492859},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.41329723596572876},{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.41096335649490356},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.33248037099838257},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.2736092805862427},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.26822298765182495},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.1985759437084198},{"id":"https://openalex.org/C111368507","wikidata":"https://www.wikidata.org/wiki/Q43518","display_name":"Oceanography","level":1,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C149635348","wikidata":"https://www.wikidata.org/wiki/Q193040","display_name":"Embedded system","level":1,"score":0.0},{"id":"https://openalex.org/C127313418","wikidata":"https://www.wikidata.org/wiki/Q1069","display_name":"Geology","level":0,"score":0.0},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1002/(sici)1096-987x(199906)20:8<749::aid-jcc1>3.0.co;2-i","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199906)20:8<749::aid-jcc1>3.0.co;2-i","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:35619461","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/35619461","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":[{"score":0.8399999737739563,"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":24,"referenced_works":["https://openalex.org/W1573009101","https://openalex.org/W1980705414","https://openalex.org/W1982353940","https://openalex.org/W1999993654","https://openalex.org/W2025540327","https://openalex.org/W2037050686","https://openalex.org/W2041638743","https://openalex.org/W2043429268","https://openalex.org/W2044055096","https://openalex.org/W2047241264","https://openalex.org/W2053759741","https://openalex.org/W2065756075","https://openalex.org/W2066787645","https://openalex.org/W2071476563","https://openalex.org/W2079760832","https://openalex.org/W2081431207","https://openalex.org/W2082912027","https://openalex.org/W2091237955","https://openalex.org/W2103734924","https://openalex.org/W2130102655","https://openalex.org/W2502764147","https://openalex.org/W2950552198","https://openalex.org/W2964344211","https://openalex.org/W4256367673"],"related_works":["https://openalex.org/W2067207114","https://openalex.org/W1996895506","https://openalex.org/W1521945250","https://openalex.org/W1992757523","https://openalex.org/W4254536785","https://openalex.org/W3012401792","https://openalex.org/W2503236658","https://openalex.org/W2819161585","https://openalex.org/W2027362737","https://openalex.org/W2171193351"],"abstract_inverted_index":{"A":[0],"generalized":[1],"linear":[2,103,210,221],"response":[3,104,211,222],"(GLR)":[4],"method":[5,149],"was":[6,150,193],"developed":[7],"and":[8,113,125,143,176,226,231],"applied":[9,108],"to":[10,16,42,109,224],"hydration":[11,21,145,156],"free":[12,58,92,157,186,214],"energy":[13,59,93,187,215],"calculations.":[14],"According":[15],"this":[17,62,96],"method,":[18],"the":[19,30,43,51,65,78,81,102,121,128,132,135,139,144,153,167,174,184,190,208,220],"atomic":[20],"can":[22,72,98],"be":[23,73,99],"described":[24],"as":[25,75,116],"a":[26,33,48,54,88],"two-step":[27],"process.":[28],"In":[29,77],"first":[31],"step":[32,63,80,97],"point":[34,67,83,140],"particle":[35,45,84,141],"is":[36,85,107,120,204],"introduced":[37,82],"into":[38,87],"water,":[39],"which,":[40],"according":[41],"scaled":[44],"theory,":[46],"creates":[47],"cavity":[49],"with":[50,173,180],"size":[52],"of":[53,61,95,134,155,159,166,199],"water":[55,70],"molecule.":[56],"The":[57,91,147,164,201],"change":[60,94],"for":[64,213],"simple":[66],"charge":[68],"(SPC)":[69],"model":[71],"calculated":[74,100],"1.49kBT.":[76],"second":[79],"transformed":[86],"solute":[89],"atom.":[90],"by":[101,152,183,195],"approximation,":[105],"which":[106],"van":[110,227],"der":[111,228],"Waals":[112,229],"electrostatic":[114,225],"interactions,":[115],"\u3008V\u30090.5.":[117],"Here":[118],"V":[119],"solute\u2013water":[122],"interaction":[123],"function,":[124],"\u3008\u22c5\u22c5\u22c5\u30090.5":[126],"denotes":[127],"ensemble":[129],"average":[130],"at":[131],"midpoint":[133],"thermodynamic":[136],"path":[137],"between":[138],"state":[142],"state.":[146],"GLR":[148,202],"tested":[151],"calculation":[154,168],"energies":[158],"several":[160],"neutral":[161],"organic":[162],"compounds.":[163],"results":[165],"were":[169,177],"in":[170],"close":[171],"agreement":[172],"experiment":[175],"also":[178],"comparable":[179],"those":[181],"obtained":[182],"conventional":[185],"simulation":[188],"method;":[189],"computational":[191],"cost":[192],"decreased":[194],"about":[196],"one":[197],"order":[198],"magnitude.":[200],"approach":[203],"more":[205],"general":[206],"than":[207],"existing":[209],"methods":[212],"calculations":[216],"because":[217],"it":[218],"applies":[219],"approximation":[223],"interactions":[230],"does":[232],"not":[233],"incorporate":[234],"any":[235],"empirically":[236],"determined":[237],"parameters.":[238],"\u00a91999":[239],"John":[240],"Wiley":[241],"&":[242],"Sons,":[243],"Inc.":[244],"J":[245],"Comput":[246],"Chem":[247],"20:":[248],"749\u2013759,":[249],"1999":[250]},"counts_by_year":[],"updated_date":"2026-01-13T01:12:25.745995","created_date":"2025-10-10T00:00:00"}