{"id":"https://openalex.org/W2044749893","doi":"https://doi.org/10.1002/(sici)1096-987x(199710)18:13<1656::aid-jcc7>3.0.co;2-q","title":"Potential of mean force calculation of solute molecules in water by a modified solvent-accessible surface method","display_name":"Potential of mean force calculation of solute molecules in water by a modified solvent-accessible surface method","publication_year":1997,"publication_date":"1997-10-01","ids":{"openalex":"https://openalex.org/W2044749893","doi":"https://doi.org/10.1002/(sici)1096-987x(199710)18:13<1656::aid-jcc7>3.0.co;2-q","mag":"2044749893"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(199710)18:13<1656::aid-jcc7>3.0.co;2-q","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199710)18:13<1656::aid-jcc7>3.0.co;2-q","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/A5041695827","display_name":"Yoshifumi Fukunishi","orcid":"https://orcid.org/0000-0002-7264-250X"},"institutions":[{"id":"https://openalex.org/I102322142","display_name":"Rutgers, The State University of New Jersey","ror":"https://ror.org/05vt9qd57","country_code":"US","type":"education","lineage":["https://openalex.org/I102322142"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Yoshifumi Fukunishi","raw_affiliation_strings":["Department of Chemistry, Rutgers, The State University of New Jersey, Piscataway, New Jersey 08855-0939"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Rutgers, The State University of New Jersey, Piscataway, New Jersey 08855-0939","institution_ids":["https://openalex.org/I102322142"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5100765725","display_name":"Makoto Suzuki","orcid":"https://orcid.org/0000-0002-0981-6095"},"institutions":[{"id":"https://openalex.org/I73613424","display_name":"National Institute of Advanced Industrial Science and Technology","ror":"https://ror.org/01703db54","country_code":"JP","type":"government","lineage":["https://openalex.org/I73613424"]},{"id":"https://openalex.org/I201537933","display_name":"Tohoku University","ror":"https://ror.org/01dq60k83","country_code":"JP","type":"education","lineage":["https://openalex.org/I201537933"]}],"countries":["JP"],"is_corresponding":true,"raw_author_name":"Makoto Suzuki","raw_affiliation_strings":["Also affiliated with the National Institute for Advanced Interdisciplinary Research, Tsukuba City, Japan","Department of Metallurgy, Graduate School of Engineering, Tohoku University, Aramaki-aza-Aoba, Sendai 980-77, Japan"],"affiliations":[{"raw_affiliation_string":"Also affiliated with the National Institute for Advanced Interdisciplinary Research, Tsukuba City, Japan","institution_ids":["https://openalex.org/I73613424"]},{"raw_affiliation_string":"Department of Metallurgy, Graduate School of Engineering, Tohoku University, Aramaki-aza-Aoba, Sendai 980-77, Japan","institution_ids":["https://openalex.org/I201537933"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5100765725"],"corresponding_institution_ids":["https://openalex.org/I201537933","https://openalex.org/I73613424"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":0.7763,"has_fulltext":false,"cited_by_count":9,"citation_normalized_percentile":{"value":0.68162673,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"18","issue":"13","first_page":"1656","last_page":"1663"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9998999834060669,"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":0.9998999834060669,"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/T10798","display_name":"Crystallography and molecular interactions","score":0.996399998664856,"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/potential-of-mean-force","display_name":"Potential of mean force","score":0.7468574047088623},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.7155106067657471},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.669951319694519},{"id":"https://openalex.org/keywords/solvent","display_name":"Solvent","score":0.6071410179138184},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.5261042714118958},{"id":"https://openalex.org/keywords/atom","display_name":"Atom (system on chip)","score":0.5018692016601562},{"id":"https://openalex.org/keywords/void","display_name":"Void (composites)","score":0.4889947175979614},{"id":"https://openalex.org/keywords/potential-energy","display_name":"Potential energy","score":0.4612705707550049},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.4189552664756775},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.41081905364990234},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.3965751528739929},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.2805509567260742},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.19402694702148438},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.17584356665611267},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.06339782476425171}],"concepts":[{"id":"https://openalex.org/C175634916","wikidata":"https://www.wikidata.org/wiki/Q17075777","display_name":"Potential of mean force","level":3,"score":0.7468574047088623},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.7155106067657471},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.669951319694519},{"id":"https://openalex.org/C2780471494","wikidata":"https://www.wikidata.org/wiki/Q146505","display_name":"Solvent","level":2,"score":0.6071410179138184},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.5261042714118958},{"id":"https://openalex.org/C58312451","wikidata":"https://www.wikidata.org/wiki/Q4817200","display_name":"Atom (system on chip)","level":2,"score":0.5018692016601562},{"id":"https://openalex.org/C2779772531","wikidata":"https://www.wikidata.org/wiki/Q19689164","display_name":"Void (composites)","level":2,"score":0.4889947175979614},{"id":"https://openalex.org/C84551667","wikidata":"https://www.wikidata.org/wiki/Q155640","display_name":"Potential energy","level":2,"score":0.4612705707550049},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.4189552664756775},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.41081905364990234},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.3965751528739929},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.2805509567260742},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.19402694702148438},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.17584356665611267},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.06339782476425171},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"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/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(199710)18:13<1656::aid-jcc7>3.0.co;2-q","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199710)18:13<1656::aid-jcc7>3.0.co;2-q","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":[{"score":0.6600000262260437,"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320311508","display_name":"National Institute of Advanced Industrial Science and Technology","ror":"https://ror.org/01703db54"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":66,"referenced_works":["https://openalex.org/W1027405286","https://openalex.org/W1963727816","https://openalex.org/W1965499931","https://openalex.org/W1967350796","https://openalex.org/W1969010881","https://openalex.org/W1969434640","https://openalex.org/W1970111528","https://openalex.org/W1970747580","https://openalex.org/W1976302622","https://openalex.org/W1979486475","https://openalex.org/W1982697890","https://openalex.org/W1987049547","https://openalex.org/W1987354604","https://openalex.org/W1988368886","https://openalex.org/W1989906898","https://openalex.org/W1997618040","https://openalex.org/W2000405181","https://openalex.org/W2004303971","https://openalex.org/W2008969123","https://openalex.org/W2025324398","https://openalex.org/W2027886127","https://openalex.org/W2027978582","https://openalex.org/W2028462745","https://openalex.org/W2032318327","https://openalex.org/W2032518125","https://openalex.org/W2037603210","https://openalex.org/W2040950615","https://openalex.org/W2041189078","https://openalex.org/W2041229691","https://openalex.org/W2042744707","https://openalex.org/W2043111541","https://openalex.org/W2045259048","https://openalex.org/W2047091785","https://openalex.org/W2047730466","https://openalex.org/W2049641982","https://openalex.org/W2050270096","https://openalex.org/W2050411263","https://openalex.org/W2051543023","https://openalex.org/W2053096535","https://openalex.org/W2053399643","https://openalex.org/W2053649896","https://openalex.org/W2056294493","https://openalex.org/W2056297660","https://openalex.org/W2058037393","https://openalex.org/W2058065178","https://openalex.org/W2060130346","https://openalex.org/W2060301185","https://openalex.org/W2060321485","https://openalex.org/W2062849896","https://openalex.org/W2065756075","https://openalex.org/W2068449210","https://openalex.org/W2072873159","https://openalex.org/W2074331106","https://openalex.org/W2076071870","https://openalex.org/W2079325540","https://openalex.org/W2080112966","https://openalex.org/W2080871860","https://openalex.org/W2082447738","https://openalex.org/W2085084641","https://openalex.org/W2124318122","https://openalex.org/W2134427214","https://openalex.org/W2165996087","https://openalex.org/W2315096171","https://openalex.org/W4229709053","https://openalex.org/W4240638100","https://openalex.org/W4299790875"],"related_works":["https://openalex.org/W1996886712","https://openalex.org/W2040088604","https://openalex.org/W4200279489","https://openalex.org/W1989667113","https://openalex.org/W3193615353","https://openalex.org/W2384578608","https://openalex.org/W2108361751","https://openalex.org/W2050751411","https://openalex.org/W2068963671","https://openalex.org/W4390245091"],"abstract_inverted_index":{"We":[0,30,42],"propose":[1],"an":[2],"empirical":[3],"method":[4,24,82,120],"for":[5,35,116],"evaluating":[6],"the":[7,20,32,40,46,58,85,93,109,117],"potential":[8],"of":[9,13,65,101,127],"mean":[10],"force":[11],"(pmf)":[12],"solute":[14,55,66],"molecules":[15,56,67],"in":[16,77],"water":[17],"by":[18,26,89,108,132],"modifying":[19],"solvent-accessible":[21],"surface":[22],"(SAS)":[23],"described":[25],"Eisenberg":[27],"et":[28],"al.":[29],"re-evaluated":[31],"SAS":[33,81,119],"energy":[34,47,100],"each":[36],"united":[37],"atom":[38],"composing":[39],"solute.":[41],"took":[43],"into":[44],"account":[45],"required":[48,115],"to":[49,124],"generate":[50],"a":[51],"void":[52,110],"between":[53,61],"adjacent":[54],"and":[57,74],"Coulombic":[59],"interactions":[60],"atom-centered":[62],"point":[63],"charges":[64],"containing":[68],"C,":[69],"O,":[70],"P,":[71],"K+,":[72],"Na+,":[73],"Cl\u2212":[75],"atoms":[76],"water.":[78],"The":[79,97,112],"modified":[80,118],"well":[83],"reproduced":[84],"various":[86],"pmfs":[87],"given":[88],"MD":[90,133],"calculations":[91],"or":[92],"integral":[94],"equation":[95],"method.":[96],"large":[98],"activation":[99],"K+\u201318-crown-6":[102],"complexation":[103],"can":[104],"be":[105],"explained":[106],"mostly":[107],"energy.":[111],"computational":[113],"time":[114],"is":[121],"approximately":[122],"three":[123],"four":[125],"orders":[126],"magnitude":[128],"less":[129],"than":[130],"that":[131],"calculations.":[134],"\u00a9":[135],"1997":[136,147],"John":[137],"Wiley":[138],"&":[139],"Sons,":[140],"Inc.":[141],"J":[142],"Comput":[143],"Chem":[144],"18:":[145],"1656\u20131663,":[146]},"counts_by_year":[],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}