{"id":"https://openalex.org/W1513627568","doi":"https://doi.org/10.1023/a:1008036526741","title":"Fractional description of free energies of solvation","display_name":"Fractional description of free energies of solvation","publication_year":1999,"publication_date":"1999-03-01","ids":{"openalex":"https://openalex.org/W1513627568","doi":"https://doi.org/10.1023/a:1008036526741","mag":"1513627568","pmid":"https://pubmed.ncbi.nlm.nih.gov/10091120"},"language":"en","primary_location":{"id":"doi:10.1023/a:1008036526741","is_oa":false,"landing_page_url":"https://doi.org/10.1023/a:1008036526741","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","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/A5058817123","display_name":"F. Javier Luque","orcid":"https://orcid.org/0000-0002-8049-3567"},"institutions":[{"id":"https://openalex.org/I71999127","display_name":"Universitat de Barcelona","ror":"https://ror.org/021018s57","country_code":"ES","type":"education","lineage":["https://openalex.org/I71999127"]}],"countries":["ES"],"is_corresponding":true,"raw_author_name":"F. Javier Luque","raw_affiliation_strings":["Departament de Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Spain","Departament de Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Barcelona, Spain"],"affiliations":[{"raw_affiliation_string":"Departament de Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Spain","institution_ids":["https://openalex.org/I71999127"]},{"raw_affiliation_string":"Departament de Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Barcelona, Spain","institution_ids":["https://openalex.org/I71999127"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5037789245","display_name":"Xavier Barril","orcid":"https://orcid.org/0000-0002-0281-1347"},"institutions":[{"id":"https://openalex.org/I4210115203","display_name":"Cl\u00ednica Diagonal","ror":"https://ror.org/023j0b748","country_code":"ES","type":"healthcare","lineage":["https://openalex.org/I4210115203"]},{"id":"https://openalex.org/I71999127","display_name":"Universitat de Barcelona","ror":"https://ror.org/021018s57","country_code":"ES","type":"education","lineage":["https://openalex.org/I71999127"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Xavier Barril","raw_affiliation_strings":["Departament de Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Avgda Diagonal s/n, E- 08028, Barcelona, Spain","Departament de Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Barcelona, Spain"],"affiliations":[{"raw_affiliation_string":"Departament de Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Avgda Diagonal s/n, E- 08028, Barcelona, Spain","institution_ids":["https://openalex.org/I71999127","https://openalex.org/I4210115203"]},{"raw_affiliation_string":"Departament de Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Barcelona, Spain","institution_ids":["https://openalex.org/I71999127"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5006399866","display_name":"Modesto Orozco","orcid":"https://orcid.org/0000-0002-8608-3278"},"institutions":[{"id":"https://openalex.org/I71999127","display_name":"Universitat de Barcelona","ror":"https://ror.org/021018s57","country_code":"ES","type":"education","lineage":["https://openalex.org/I71999127"]},{"id":"https://openalex.org/I4210115203","display_name":"Cl\u00ednica Diagonal","ror":"https://ror.org/023j0b748","country_code":"ES","type":"healthcare","lineage":["https://openalex.org/I4210115203"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Modesto Orozco","raw_affiliation_strings":["Departament de Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Avgda Diagonal s/n, E- 08028, Barcelona, Spain","Departament de Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Barcelona, Spain"],"affiliations":[{"raw_affiliation_string":"Departament de Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Avgda Diagonal s/n, E- 08028, Barcelona, Spain","institution_ids":["https://openalex.org/I71999127","https://openalex.org/I4210115203"]},{"raw_affiliation_string":"Departament de Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Barcelona, Spain","institution_ids":["https://openalex.org/I71999127"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5058817123"],"corresponding_institution_ids":["https://openalex.org/I71999127"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":6.8188,"has_fulltext":false,"cited_by_count":37,"citation_normalized_percentile":{"value":0.96897701,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"13","issue":"2","first_page":"139","last_page":"152"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9984999895095825,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9984999895095825,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T13539","display_name":"thermodynamics and calorimetric analyses","score":0.9745000004768372,"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9693999886512756,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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":0.949724555015564},{"id":"https://openalex.org/keywords/partition","display_name":"Partition (number theory)","score":0.5947167873382568},{"id":"https://openalex.org/keywords/field","display_name":"Field (mathematics)","score":0.5087085366249084},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.47130095958709717},{"id":"https://openalex.org/keywords/energy","display_name":"Energy (signal processing)","score":0.4304271936416626},{"id":"https://openalex.org/keywords/implicit-solvation","display_name":"Implicit solvation","score":0.4299587309360504},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.42814862728118896},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4076753258705139},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.37984713912010193},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3625413179397583},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.3283050060272217},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.3229116201400757},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.24374067783355713},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.18395310640335083},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.13006308674812317},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.09117329120635986}],"concepts":[{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.949724555015564},{"id":"https://openalex.org/C42812","wikidata":"https://www.wikidata.org/wiki/Q1082910","display_name":"Partition (number theory)","level":2,"score":0.5947167873382568},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.5087085366249084},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.47130095958709717},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.4304271936416626},{"id":"https://openalex.org/C64147673","wikidata":"https://www.wikidata.org/wiki/Q6007318","display_name":"Implicit solvation","level":4,"score":0.4299587309360504},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.42814862728118896},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4076753258705139},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.37984713912010193},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3625413179397583},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.3283050060272217},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.3229116201400757},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.24374067783355713},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.18395310640335083},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.13006308674812317},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.09117329120635986},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.0},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D001555","descriptor_name":"Benzene Derivatives","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D001555","descriptor_name":"Benzene Derivatives","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D001555","descriptor_name":"Benzene Derivatives","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D001555","descriptor_name":"Benzene Derivatives","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001555","descriptor_name":"Benzene Derivatives","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001555","descriptor_name":"Benzene Derivatives","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011955","descriptor_name":"Receptors, Drug","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011955","descriptor_name":"Receptors, Drug","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011955","descriptor_name":"Receptors, Drug","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011955","descriptor_name":"Receptors, Drug","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011955","descriptor_name":"Receptors, Drug","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011955","descriptor_name":"Receptors, Drug","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D066298","descriptor_name":"In Vitro Techniques","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D066298","descriptor_name":"In Vitro Techniques","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D066298","descriptor_name":"In Vitro Techniques","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1023/a:1008036526741","is_oa":false,"landing_page_url":"https://doi.org/10.1023/a:1008036526741","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:10091120","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/10091120","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 computer-aided molecular design","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Affordable and clean energy","score":0.8399999737739563,"id":"https://metadata.un.org/sdg/7"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320325332","display_name":"Ministerio de Educaci\u00f3n y Cultura","ror":null}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":69,"referenced_works":["https://openalex.org/W370641869","https://openalex.org/W615104314","https://openalex.org/W651465326","https://openalex.org/W1501372585","https://openalex.org/W1550851167","https://openalex.org/W1561961292","https://openalex.org/W1963737263","https://openalex.org/W1964017432","https://openalex.org/W1967388468","https://openalex.org/W1972097712","https://openalex.org/W1973428197","https://openalex.org/W1974751086","https://openalex.org/W1978316605","https://openalex.org/W1980417767","https://openalex.org/W1984817555","https://openalex.org/W1987702006","https://openalex.org/W1990970962","https://openalex.org/W1999335455","https://openalex.org/W2002184732","https://openalex.org/W2003650819","https://openalex.org/W2007464721","https://openalex.org/W2013357671","https://openalex.org/W2015073280","https://openalex.org/W2016632466","https://openalex.org/W2017398555","https://openalex.org/W2019496856","https://openalex.org/W2027978582","https://openalex.org/W2031775713","https://openalex.org/W2033062180","https://openalex.org/W2038594035","https://openalex.org/W2038892975","https://openalex.org/W2047730466","https://openalex.org/W2048898233","https://openalex.org/W2049688388","https://openalex.org/W2051336022","https://openalex.org/W2052008210","https://openalex.org/W2052226480","https://openalex.org/W2057063913","https://openalex.org/W2062292120","https://openalex.org/W2062338388","https://openalex.org/W2064778617","https://openalex.org/W2065756075","https://openalex.org/W2066520163","https://openalex.org/W2067468321","https://openalex.org/W2075369230","https://openalex.org/W2076560110","https://openalex.org/W2077541768","https://openalex.org/W2077973224","https://openalex.org/W2078623348","https://openalex.org/W2082728002","https://openalex.org/W2085089741","https://openalex.org/W2089132118","https://openalex.org/W2091274215","https://openalex.org/W2095315719","https://openalex.org/W2095474273","https://openalex.org/W2098172062","https://openalex.org/W2109291716","https://openalex.org/W2127336290","https://openalex.org/W2133679578","https://openalex.org/W2140788825","https://openalex.org/W2143645404","https://openalex.org/W2144173899","https://openalex.org/W2158238012","https://openalex.org/W2158810699","https://openalex.org/W2169655552","https://openalex.org/W2488677743","https://openalex.org/W2499988710","https://openalex.org/W2503236658","https://openalex.org/W4285719527"],"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":null,"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2023,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2016,"cited_by_count":2},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2026-01-13T01:12:25.745995","created_date":"2025-10-10T00:00:00"}