{"id":"https://openalex.org/W2025629310","doi":"https://doi.org/10.1002/jcc.540150205","title":"Free energy of solvation of a small Lennard\u2013Jones particle","display_name":"Free energy of solvation of a small Lennard\u2013Jones particle","publication_year":1994,"publication_date":"1994-02-01","ids":{"openalex":"https://openalex.org/W2025629310","doi":"https://doi.org/10.1002/jcc.540150205","mag":"2025629310"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540150205","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540150205","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/A5028212261","display_name":"Ching\u2010Lung Lin","orcid":"https://orcid.org/0000-0001-5104-5709"},"institutions":[{"id":"https://openalex.org/I86501945","display_name":"University of Delaware","ror":"https://ror.org/01sbq1a82","country_code":"US","type":"education","lineage":["https://openalex.org/I86501945"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ching\u2010Lung Lin","raw_affiliation_strings":["Department of Chemistry and Biochemistry, University of Delaware, Newark, Delaware 19716","Department of Chemistry & Biochemistry, University of Delaware, Newark, Delaware 19716"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of Delaware, Newark, Delaware 19716","institution_ids":["https://openalex.org/I86501945"]},{"raw_affiliation_string":"Department of Chemistry & Biochemistry, University of Delaware, Newark, Delaware 19716","institution_ids":["https://openalex.org/I86501945"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5111820969","display_name":"Robert H. Wood","orcid":null},"institutions":[{"id":"https://openalex.org/I86501945","display_name":"University of Delaware","ror":"https://ror.org/01sbq1a82","country_code":"US","type":"education","lineage":["https://openalex.org/I86501945"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Robert H. Wood","raw_affiliation_strings":["Department of Chemistry and Biochemistry, University of Delaware, Newark, Delaware 19716","Department of Chemistry & Biochemistry, University of Delaware, Newark, Delaware 19716"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of Delaware, Newark, Delaware 19716","institution_ids":["https://openalex.org/I86501945"]},{"raw_affiliation_string":"Department of Chemistry & Biochemistry, University of Delaware, Newark, Delaware 19716","institution_ids":["https://openalex.org/I86501945"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5111820969"],"corresponding_institution_ids":["https://openalex.org/I86501945"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":0.6731,"has_fulltext":false,"cited_by_count":16,"citation_normalized_percentile":{"value":0.66198659,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":95},"biblio":{"volume":"15","issue":"2","first_page":"149","last_page":"154"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9994000196456909,"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"}},"topics":[{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9994000196456909,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9991000294685364,"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":0.9983999729156494,"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/solvation","display_name":"Solvation","score":0.8578166365623474},{"id":"https://openalex.org/keywords/monte-carlo-method","display_name":"Monte Carlo method","score":0.7029308676719666},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.6246820092201233},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.610027015209198},{"id":"https://openalex.org/keywords/lennard-jones-potential","display_name":"Lennard-Jones potential","score":0.5600799322128296},{"id":"https://openalex.org/keywords/particle","display_name":"Particle (ecology)","score":0.5461836457252502},{"id":"https://openalex.org/keywords/free-energy-perturbation","display_name":"Free energy perturbation","score":0.5416709184646606},{"id":"https://openalex.org/keywords/perturbation-theory","display_name":"Perturbation theory (quantum mechanics)","score":0.4859377443790436},{"id":"https://openalex.org/keywords/perturbation","display_name":"Perturbation (astronomy)","score":0.45913130044937134},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3924803137779236},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.38165003061294556},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.33206668496131897},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.32607167959213257},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.27170249819755554},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.10683250427246094},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.09545338153839111}],"concepts":[{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.8578166365623474},{"id":"https://openalex.org/C19499675","wikidata":"https://www.wikidata.org/wiki/Q232207","display_name":"Monte Carlo method","level":2,"score":0.7029308676719666},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.6246820092201233},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.610027015209198},{"id":"https://openalex.org/C142508316","wikidata":"https://www.wikidata.org/wiki/Q898493","display_name":"Lennard-Jones potential","level":3,"score":0.5600799322128296},{"id":"https://openalex.org/C2778517922","wikidata":"https://www.wikidata.org/wiki/Q7140482","display_name":"Particle (ecology)","level":2,"score":0.5461836457252502},{"id":"https://openalex.org/C162641036","wikidata":"https://www.wikidata.org/wiki/Q5500215","display_name":"Free energy perturbation","level":3,"score":0.5416709184646606},{"id":"https://openalex.org/C174256460","wikidata":"https://www.wikidata.org/wiki/Q911364","display_name":"Perturbation theory (quantum mechanics)","level":2,"score":0.4859377443790436},{"id":"https://openalex.org/C177918212","wikidata":"https://www.wikidata.org/wiki/Q803623","display_name":"Perturbation (astronomy)","level":2,"score":0.45913130044937134},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3924803137779236},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.38165003061294556},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.33206668496131897},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.32607167959213257},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.27170249819755554},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.10683250427246094},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.09545338153839111},{"id":"https://openalex.org/C111368507","wikidata":"https://www.wikidata.org/wiki/Q43518","display_name":"Oceanography","level":1,"score":0.0},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","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}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/jcc.540150205","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540150205","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":0.8899999856948853,"id":"https://metadata.un.org/sdg/7"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320306084","display_name":"U.S. Department of Energy","ror":"https://ror.org/01bj3aw27"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":12,"referenced_works":["https://openalex.org/W615005053","https://openalex.org/W1965621253","https://openalex.org/W1976499671","https://openalex.org/W2021284440","https://openalex.org/W2025210012","https://openalex.org/W2031107710","https://openalex.org/W2031467819","https://openalex.org/W2056737842","https://openalex.org/W2059832777","https://openalex.org/W2087021686","https://openalex.org/W2094779443","https://openalex.org/W2162711264"],"related_works":["https://openalex.org/W2237020303","https://openalex.org/W2050023963","https://openalex.org/W2089807142","https://openalex.org/W19156051","https://openalex.org/W2116929165","https://openalex.org/W2036024373","https://openalex.org/W1978483079","https://openalex.org/W2024556718","https://openalex.org/W2018627491","https://openalex.org/W2019064984"],"abstract_inverted_index":{"Abstract":[0],"In":[1],"molecular":[2],"dynamics":[3],"(MD)":[4],"and":[5,30,62,120],"Monte":[6],"Carlo":[7],"(MC)":[8],"free":[9],"energy":[10],"calculations,":[11],"the":[12,15,25,28,31,34,38,42,78,83,102,129,134,139],"choices":[13],"of":[14,27,33,37,45,66,82,86,104,132],"thermodynamic":[16],"paths":[17],"from":[18],"state":[19,22],"a":[20,48,52,68,89,116],"to":[21,100,111,127],"b":[23],"affect":[24],"accuracy":[26],"result":[29],"efficiency":[32],"programs.":[35],"Most":[36],"problems":[39],"occur":[40],"at":[41],"initial":[43,84],"stages":[44,85],"growing":[46,87],"in":[47,88],"new":[49,90],"particle":[50,71,91,119,137],"into":[51,72,138],"solvent.":[53],"Based":[54],"on":[55],"statistical":[56],"mechanical":[57],"perturbation":[58],"theory,":[59],"an":[60],"accurate":[61],"efficient":[63],"direct":[64,105,113],"calculation":[65,81,114],"inserting":[67],"small":[69,117,135],"Lennard\u2013Jones":[70,118,136],"solvent":[73],"is":[74,110],"derived.":[75],"This":[76],"eliminates":[77],"need":[79],"for":[80,115],"by":[92,144],"MD":[93,123],"or":[94,124],"MC":[95,125],"simulation.":[96],"Examples":[97],"are":[98],"given":[99],"show":[101],"utility":[103],"calculation.":[106],"The":[107],"recommended":[108],"procedure":[109],"use":[112,122],"then":[121],"simulations":[126],"calculate":[128],"\u0394":[130],"G":[131],"changing":[133],"target":[140],"molecule.":[141],"\u00a9":[142],"1994":[143],"John":[145],"Wiley":[146],"&amp;":[147],"Sons,":[148],"Inc.":[149]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
