{"id":"https://openalex.org/W2131313124","doi":"https://doi.org/10.1002/(sici)1096-987x(19991130)20:15<1604::aid-jcc2>3.0.co;2-a","title":"Estimating relative free energies from a single ensemble: Hydration free energies","display_name":"Estimating relative free energies from a single ensemble: Hydration free energies","publication_year":1999,"publication_date":"1999-11-30","ids":{"openalex":"https://openalex.org/W2131313124","doi":"https://doi.org/10.1002/(sici)1096-987x(19991130)20:15<1604::aid-jcc2>3.0.co;2-a","mag":"2131313124"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(19991130)20:15<1604::aid-jcc2>3.0.co;2-a","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19991130)20:15<1604::aid-jcc2>3.0.co;2-a","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/A5111934006","display_name":"H. Sch\ufffdfer","orcid":null},"institutions":[{"id":"https://openalex.org/I5124864","display_name":"\u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne","ror":"https://ror.org/02s376052","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I5124864"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Heiko Sch\ufffdfer","raw_affiliation_strings":["Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH Zentrum, CH-8092 Zu\u0308rich, Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH Zentrum, CH-8092 Zu\u0308rich, Switzerland","institution_ids":["https://openalex.org/I5124864"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5063856246","display_name":"Wilfred F. van Gunsteren","orcid":"https://orcid.org/0000-0002-9583-7019"},"institutions":[{"id":"https://openalex.org/I35440088","display_name":"ETH Zurich","ror":"https://ror.org/05a28rw58","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I35440088"]},{"id":"https://openalex.org/I5124864","display_name":"\u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne","ror":"https://ror.org/02s376052","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I5124864"]}],"countries":["CH"],"is_corresponding":true,"raw_author_name":"Wilfred F. Van Gunsteren","raw_affiliation_strings":["Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH Zentrum, CH-8092 Zu\u0308rich, Switzerland","[ETH, Zurich]"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH Zentrum, CH-8092 Zu\u0308rich, Switzerland","institution_ids":["https://openalex.org/I5124864"]},{"raw_affiliation_string":"[ETH, Zurich]","institution_ids":["https://openalex.org/I35440088"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5060550957","display_name":"Alan E. Mark","orcid":"https://orcid.org/0000-0001-5880-4798"},"institutions":[{"id":"https://openalex.org/I5124864","display_name":"\u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne","ror":"https://ror.org/02s376052","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I5124864"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Alan E. Mark","raw_affiliation_strings":["Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH Zentrum, CH-8092 Zu\u0308rich, Switzerland","Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH Zentrum, CH-8092 Z\u00fcrich, Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH Zentrum, CH-8092 Zu\u0308rich, Switzerland","institution_ids":["https://openalex.org/I5124864"]},{"raw_affiliation_string":"Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH Zentrum, CH-8092 Z\u00fcrich, Switzerland","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5063856246"],"corresponding_institution_ids":["https://openalex.org/I35440088","https://openalex.org/I5124864"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":1.2852,"has_fulltext":false,"cited_by_count":59,"citation_normalized_percentile":{"value":0.79277572,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"20","issue":"15","first_page":"1604","last_page":"1617"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":1.0,"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":1.0,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9988999962806702,"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":0.9987000226974487,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/thermodynamic-integration","display_name":"Thermodynamic integration","score":0.8065310716629028},{"id":"https://openalex.org/keywords/solvation","display_name":"Solvation","score":0.6617439985275269},{"id":"https://openalex.org/keywords/free-energy-perturbation","display_name":"Free energy perturbation","score":0.6047292947769165},{"id":"https://openalex.org/keywords/perturbation","display_name":"Perturbation (astronomy)","score":0.522022545337677},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5038294196128845},{"id":"https://openalex.org/keywords/perturbation-theory","display_name":"Perturbation theory (quantum mechanics)","score":0.42032375931739807},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.4042947590351105},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.3749370872974396},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.3577765226364136},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.30585139989852905},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.2667417526245117},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.26519066095352173},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.15518945455551147}],"concepts":[{"id":"https://openalex.org/C141780669","wikidata":"https://www.wikidata.org/wiki/Q7783161","display_name":"Thermodynamic integration","level":3,"score":0.8065310716629028},{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.6617439985275269},{"id":"https://openalex.org/C162641036","wikidata":"https://www.wikidata.org/wiki/Q5500215","display_name":"Free energy perturbation","level":3,"score":0.6047292947769165},{"id":"https://openalex.org/C177918212","wikidata":"https://www.wikidata.org/wiki/Q803623","display_name":"Perturbation (astronomy)","level":2,"score":0.522022545337677},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5038294196128845},{"id":"https://openalex.org/C174256460","wikidata":"https://www.wikidata.org/wiki/Q911364","display_name":"Perturbation theory (quantum mechanics)","level":2,"score":0.42032375931739807},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.4042947590351105},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.3749370872974396},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.3577765226364136},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.30585139989852905},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2667417526245117},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.26519066095352173},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.15518945455551147},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(19991130)20:15<1604::aid-jcc2>3.0.co;2-a","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19991130)20:15<1604::aid-jcc2>3.0.co;2-a","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","score":0.8999999761581421,"id":"https://metadata.un.org/sdg/7"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":25,"referenced_works":["https://openalex.org/W599997389","https://openalex.org/W615005053","https://openalex.org/W1491824558","https://openalex.org/W1521867405","https://openalex.org/W1573009101","https://openalex.org/W1625910593","https://openalex.org/W1970973025","https://openalex.org/W1993177346","https://openalex.org/W2006301278","https://openalex.org/W2006755239","https://openalex.org/W2010793745","https://openalex.org/W2014512733","https://openalex.org/W2023644099","https://openalex.org/W2027154929","https://openalex.org/W2035266068","https://openalex.org/W2049943247","https://openalex.org/W2053759741","https://openalex.org/W2059832777","https://openalex.org/W2071476563","https://openalex.org/W2076744620","https://openalex.org/W2080979642","https://openalex.org/W2096264060","https://openalex.org/W2106140689","https://openalex.org/W2164497185","https://openalex.org/W3003567061"],"related_works":["https://openalex.org/W2122685069","https://openalex.org/W2237020303","https://openalex.org/W2050023963","https://openalex.org/W4237654532","https://openalex.org/W2089807142","https://openalex.org/W2084227319","https://openalex.org/W3013936760","https://openalex.org/W2314936081","https://openalex.org/W3190044890","https://openalex.org/W2116929165"],"abstract_inverted_index":{"The":[0,36,51,72,102],"ability":[1,91],"to":[2,92,117],"determine":[3],"the":[4,22,48,70,75,78,80,85,90,135,153,156],"free":[5,38,148],"energy":[6,149],"of":[7,12,25,29,55,74,77,87,127,133,144,155],"solvation":[8],"for":[9,69,123],"a":[10,26,30,43,56,64,105,124,130],"number":[11,132],"small":[13],"organic":[14],"molecules":[15],"with":[16],"varying":[17],"sizes":[18],"and":[19,84],"properties":[20],"from":[21,42,96,109,119],"coordinate":[23],"trajectory":[24],"single":[27,44,106],"simulation":[28,88],"given":[31],"reference":[32,52],"state":[33,53,114],"was":[34,67,100,138],"investigated.":[35],"relative":[37],"energies":[39],"were":[40,115],"estimated":[41],"step":[45,107],"perturbation":[46,49,108],"using":[47,104],"formula.":[50],"consisted":[54],"cavity":[57],"surrounded":[58],"by":[59,141],"solvent.":[60],"To":[61],"enhance":[62],"sampling":[63],"soft-core":[65],"interaction":[66],"used":[68],"cavity.":[71],"effect":[73],"size":[76],"cavity,":[79],"effective":[81],"core":[82],"height,":[83],"length":[86],"on":[89],"reproduce":[93],"results":[94,103,118],"obtained":[95],"thermodynamic":[97,120],"integration":[98,121],"calculations":[99,122],"considered.":[101],"an":[110],"appropriately":[111],"chosen":[112],"initial":[113],"comparable":[116],"wide":[125],"range":[126],"compounds.":[128],"Using":[129],"large":[131],"compounds":[134],"computational":[136],"efficiency":[137,154],"potentially":[139],"increased":[140],"2\u20133":[142],"orders":[143],"magnitude":[145],"over":[146],"traditional":[147],"approaches.":[150],"Factors":[151],"determining":[152],"approach":[157],"are":[158],"discussed.":[159],"\u00a91999":[160],"John":[161],"Wiley":[162],"&":[163],"Sons,":[164],"Inc.":[165],"J":[166],"Comput":[167],"Chem":[168],"20:":[169],"1604\u20131617,":[170],"1999":[171]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":3}],"updated_date":"2026-07-29T09:40:50.615796","created_date":"2025-10-10T00:00:00"}