{"id":"https://openalex.org/W2143129788","doi":"https://doi.org/10.1002/jcc.540140514","title":"Comparison of methods to estimate the free energy of solvation:Importance in the modulation of the affinity of 3\u2010benzazepines for the D<sub>1</sub>receptor","display_name":"Comparison of methods to estimate the free energy of solvation:Importance in the modulation of the affinity of 3\u2010benzazepines for the D<sub>1</sub>receptor","publication_year":1993,"publication_date":"1993-05-01","ids":{"openalex":"https://openalex.org/W2143129788","doi":"https://doi.org/10.1002/jcc.540140514","mag":"2143129788"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540140514","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540140514","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/A5015163312","display_name":"Ib\u00f3n Alkorta","orcid":"https://orcid.org/0000-0001-6876-6211"},"institutions":[{"id":"https://openalex.org/I4210165362","display_name":"Molecular Research Institute","ror":"https://ror.org/05n629g02","country_code":"US","type":"facility","lineage":["https://openalex.org/I4210165362"]},{"id":"https://openalex.org/I4210124598","display_name":"Palo Alto Institute","ror":"https://ror.org/02xf01n45","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I4210124598"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ibon Alkorta","raw_affiliation_strings":["Molecular Research Institute, Palo Alto, California 94304"],"affiliations":[{"raw_affiliation_string":"Molecular Research Institute, Palo Alto, California 94304","institution_ids":["https://openalex.org/I4210124598","https://openalex.org/I4210165362"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5029418877","display_name":"Hugo O. Villar","orcid":null},"institutions":[{"id":"https://openalex.org/I4210124598","display_name":"Palo Alto Institute","ror":"https://ror.org/02xf01n45","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I4210124598"]},{"id":"https://openalex.org/I4210165362","display_name":"Molecular Research Institute","ror":"https://ror.org/05n629g02","country_code":"US","type":"facility","lineage":["https://openalex.org/I4210165362"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Hugo O. Villar","raw_affiliation_strings":["Molecular Research Institute, Palo Alto, California 94304"],"affiliations":[{"raw_affiliation_string":"Molecular Research Institute, Palo Alto, California 94304","institution_ids":["https://openalex.org/I4210124598","https://openalex.org/I4210165362"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5013455255","display_name":"Juan J. P\u00e9rez","orcid":"https://orcid.org/0000-0002-0748-8147"},"institutions":[{"id":"https://openalex.org/I4210124598","display_name":"Palo Alto Institute","ror":"https://ror.org/02xf01n45","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I4210124598"]},{"id":"https://openalex.org/I4210165362","display_name":"Molecular Research Institute","ror":"https://ror.org/05n629g02","country_code":"US","type":"facility","lineage":["https://openalex.org/I4210165362"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Juan J. Perez","raw_affiliation_strings":["Molecular Research Institute, Palo Alto, California 94304"],"affiliations":[{"raw_affiliation_string":"Molecular Research Institute, Palo Alto, California 94304","institution_ids":["https://openalex.org/I4210124598","https://openalex.org/I4210165362"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5029418877"],"corresponding_institution_ids":["https://openalex.org/I4210124598","https://openalex.org/I4210165362"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":2.9477,"has_fulltext":false,"cited_by_count":21,"citation_normalized_percentile":{"value":0.91507973,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":94},"biblio":{"volume":"14","issue":"5","first_page":"620","last_page":"626"},"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/T11129","display_name":"Photochemistry and Electron Transfer Studies","score":0.9977999925613403,"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/T11434","display_name":"Electrochemical Analysis and Applications","score":0.9972000122070312,"subfield":{"id":"https://openalex.org/subfields/1603","display_name":"Electrochemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/solvation","display_name":"Solvation","score":0.9258493781089783},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6708580851554871},{"id":"https://openalex.org/keywords/implicit-solvation","display_name":"Implicit solvation","score":0.5536605715751648},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.44626280665397644},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.43746650218963623},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.3422548174858093},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.3374815583229065},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.16723832488059998},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.11511120200157166}],"concepts":[{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.9258493781089783},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6708580851554871},{"id":"https://openalex.org/C64147673","wikidata":"https://www.wikidata.org/wiki/Q6007318","display_name":"Implicit solvation","level":4,"score":0.5536605715751648},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.44626280665397644},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.43746650218963623},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.3422548174858093},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.3374815583229065},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.16723832488059998},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.11511120200157166}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/jcc.540140514","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540140514","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":[{"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7","score":0.8999999761581421}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":18,"referenced_works":["https://openalex.org/W1966034205","https://openalex.org/W1975043850","https://openalex.org/W1997639796","https://openalex.org/W2007214985","https://openalex.org/W2013918323","https://openalex.org/W2032518125","https://openalex.org/W2039724227","https://openalex.org/W2043560137","https://openalex.org/W2060671473","https://openalex.org/W2062346903","https://openalex.org/W2062937604","https://openalex.org/W2074980249","https://openalex.org/W2077973224","https://openalex.org/W2084040958","https://openalex.org/W2102537419","https://openalex.org/W2146078693","https://openalex.org/W2151362131","https://openalex.org/W2406808119"],"related_works":["https://openalex.org/W1966793603","https://openalex.org/W2048341727","https://openalex.org/W2089507369","https://openalex.org/W2045242973","https://openalex.org/W1974433778","https://openalex.org/W2498829061","https://openalex.org/W2053689559","https://openalex.org/W4323037679","https://openalex.org/W2736905034","https://openalex.org/W2322826137"],"abstract_inverted_index":{"Abstract":[0],"We":[1],"computed":[2],"the":[3,24,28,43,47,51,60,85,106,109,113,126,138,144,147,150],"free":[4,52,94,139],"energy":[5,53,140],"of":[6,11,50,54,96,108,121,141,146,149],"solvation":[7,55,110,142],"for":[8,73,90,118,125],"a":[9,36,64,119],"series":[10,120],"ions":[12],"and":[13,143],"neutral":[14,77],"molecules":[15],"using":[16],"two":[17],"different":[18],"continuum":[19],"approaches.":[20],"First,":[21],"we":[22,41],"used":[23],"AM1\u2013SM1":[25,79],"technique,":[26],"where":[27,46],"AM1":[29],"Fock":[30],"matrix":[31],"is":[32,56],"modified":[33],"to":[34,104,157],"include":[35],"generalized":[37],"Born":[38],"contribution.":[39],"Second,":[40],"applied":[42,103],"DelPhi":[44],"approach,":[45],"electrostatic":[48,153],"component":[49],"evaluated":[57],"by":[58,63],"resolving":[59],"Poisson\u2013Boltzman":[61],"equation":[62],"finite":[65],"difference":[66],"method.":[67],"Both":[68],"methods":[69,101],"appear":[70],"equally":[71],"reliable":[72],"ionic":[74],"systems.":[75],"For":[76],"compounds,":[78],"performs":[80],"better":[81],"than":[82],"DelPhi;":[83],"however,":[84],"differences":[86],"become":[87],"less":[88],"pronounced":[89],"compounds":[91],"with":[92],"larger":[93],"energies":[95],"solvation.":[97],"In":[98],"parallel,":[99],"both":[100],"were":[102],"study":[105],"influence":[107],"process":[111],"in":[112],"overall":[114],"drug":[115],"receptor":[116],"interaction":[117],"closely":[122],"related":[123],"ligands":[124],"D":[127],"1":[128],"dopamine":[129],"receptor.":[130],"An":[131],"inverse":[132],"linear":[133],"relationship":[134],"was":[135],"found":[136],"between":[137],"logarithm":[145],"affinity":[148,159],"ligands;":[151],"nevertheless,":[152],"properties":[154],"are":[155],"likely":[156],"modulate":[158],"as":[160],"well.":[161],"\u00a9":[162],"1993":[163],"John":[164],"Wiley":[165],"&amp;":[166],"Sons,":[167],"Inc.":[168]},"counts_by_year":[{"year":2019,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}