{"id":"https://openalex.org/W2074784427","doi":"https://doi.org/10.1002/jcc.540161204","title":"Incorporating the protein \u2013 dipole Langevin \u2013 dipole model into Tanford\u2010Kirkwood theory","display_name":"Incorporating the protein \u2013 dipole Langevin \u2013 dipole model into Tanford\u2010Kirkwood theory","publication_year":1995,"publication_date":"1995-12-01","ids":{"openalex":"https://openalex.org/W2074784427","doi":"https://doi.org/10.1002/jcc.540161204","mag":"2074784427"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540161204","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540161204","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/A5108186913","display_name":"Zhexin Xiang","orcid":null},"institutions":[{"id":"https://openalex.org/I126520041","display_name":"University of Science and Technology of China","ror":"https://ror.org/04c4dkn09","country_code":"CN","type":"education","lineage":["https://openalex.org/I126520041","https://openalex.org/I19820366"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiang Zhexin","raw_affiliation_strings":["Department of Biology, University of Science and Technology of China, Hefei, Anhui, 230026, China"],"affiliations":[{"raw_affiliation_string":"Department of Biology, University of Science and Technology of China, Hefei, Anhui, 230026, China","institution_ids":["https://openalex.org/I126520041"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5030193616","display_name":"Huang Fuhua","orcid":null},"institutions":[{"id":"https://openalex.org/I126520041","display_name":"University of Science and Technology of China","ror":"https://ror.org/04c4dkn09","country_code":"CN","type":"education","lineage":["https://openalex.org/I126520041","https://openalex.org/I19820366"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Huang Fuhua","raw_affiliation_strings":["Department of Biology, University of Science and Technology of China, Hefei, Anhui, 230026, China"],"affiliations":[{"raw_affiliation_string":"Department of Biology, University of Science and Technology of China, Hefei, Anhui, 230026, China","institution_ids":["https://openalex.org/I126520041"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5016735111","display_name":"Yunyu Shi","orcid":"https://orcid.org/0000-0002-1348-4759"},"institutions":[{"id":"https://openalex.org/I126520041","display_name":"University of Science and Technology of China","ror":"https://ror.org/04c4dkn09","country_code":"CN","type":"education","lineage":["https://openalex.org/I126520041","https://openalex.org/I19820366"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Shi Yunyu","raw_affiliation_strings":["Department of Biology, University of Science and Technology of China, Hefei, Anhui, 230026, China"],"affiliations":[{"raw_affiliation_string":"Department of Biology, University of Science and Technology of China, Hefei, Anhui, 230026, China","institution_ids":["https://openalex.org/I126520041"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5000884375","display_name":"Xu Yinwu","orcid":null},"institutions":[{"id":"https://openalex.org/I126520041","display_name":"University of Science and Technology of China","ror":"https://ror.org/04c4dkn09","country_code":"CN","type":"education","lineage":["https://openalex.org/I126520041","https://openalex.org/I19820366"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xu Yinwu","raw_affiliation_strings":["Center for Fundamental Physics, University of Science and Technology of China, Hefei, Anhui, 230026, China"],"affiliations":[{"raw_affiliation_string":"Center for Fundamental Physics, University of Science and Technology of China, Hefei, Anhui, 230026, China","institution_ids":["https://openalex.org/I126520041"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5016735111"],"corresponding_institution_ids":["https://openalex.org/I126520041"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.10465358,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"16","issue":"12","first_page":"1468","last_page":"1473"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9998999834060669,"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":0.9998999834060669,"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/T10683","display_name":"Mass Spectrometry Techniques and Applications","score":0.9995999932289124,"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"}},{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9993000030517578,"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/dipole","display_name":"Dipole","score":0.837734580039978},{"id":"https://openalex.org/keywords/solvation","display_name":"Solvation","score":0.7349396347999573},{"id":"https://openalex.org/keywords/solvent","display_name":"Solvent","score":0.6039197444915771},{"id":"https://openalex.org/keywords/electric-field","display_name":"Electric field","score":0.5834558010101318},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5260130167007446},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.524797797203064},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.40260452032089233},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.3700786828994751},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.3279479742050171},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.1318943202495575},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.10889244079589844}],"concepts":[{"id":"https://openalex.org/C173523689","wikidata":"https://www.wikidata.org/wiki/Q215589","display_name":"Dipole","level":2,"score":0.837734580039978},{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.7349396347999573},{"id":"https://openalex.org/C2780471494","wikidata":"https://www.wikidata.org/wiki/Q146505","display_name":"Solvent","level":2,"score":0.6039197444915771},{"id":"https://openalex.org/C60799052","wikidata":"https://www.wikidata.org/wiki/Q46221","display_name":"Electric field","level":2,"score":0.5834558010101318},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5260130167007446},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.524797797203064},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.40260452032089233},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3700786828994751},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.3279479742050171},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.1318943202495575},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.10889244079589844}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/jcc.540161204","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540161204","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":0.4699999988079071,"display_name":"Life in Land","id":"https://metadata.un.org/sdg/15"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320327331","display_name":"National Commission for Science and Technology","ror":"https://ror.org/04gm1wq32"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":18,"referenced_works":["https://openalex.org/W1491824558","https://openalex.org/W1572462747","https://openalex.org/W1977829473","https://openalex.org/W1979234818","https://openalex.org/W1986585765","https://openalex.org/W1987354604","https://openalex.org/W1997639796","https://openalex.org/W2004303971","https://openalex.org/W2019531978","https://openalex.org/W2028611727","https://openalex.org/W2032486811","https://openalex.org/W2068467565","https://openalex.org/W2069002738","https://openalex.org/W2081588627","https://openalex.org/W2089381991","https://openalex.org/W2144757830","https://openalex.org/W2332112743","https://openalex.org/W2418515945"],"related_works":["https://openalex.org/W2067207114","https://openalex.org/W2143156304","https://openalex.org/W1521945250","https://openalex.org/W1992757523","https://openalex.org/W560299742","https://openalex.org/W2077963663","https://openalex.org/W1970053198","https://openalex.org/W2990763867","https://openalex.org/W2010286676","https://openalex.org/W2093095410"],"abstract_inverted_index":{"Abstract":[0],"A":[1],"new":[2],"technique":[3],"incorporating":[4],"the":[5,11,31,46,59,74,89,106,110,123,127,138,155],"protein\u2013dipole":[6],"Langevin\u2013dipole":[7],"(PDLD)":[8],"model":[9],"into":[10],"Tanford\u2010Kirkwood":[12],"(TK)":[13],"formula":[14],"has":[15],"been":[16,42],"proposed":[17],"which":[18,103,133],"provides":[19],"a":[20,169,194],"rather":[21],"detailed":[22],"description":[23],"of":[24,35,49,52,63,65,77,82,141,158,196],"solvent":[25,90,119,143,160],"and":[26,44,58,114,131,148,186],"ionic":[27],"strength":[28],"effects":[29,76,140,157],"on":[30,73,98,144,161,179],"electrostatic":[32],"energies.":[33],"Applications":[34],"this":[36],"method":[37],"to":[38,88],"realistic":[39],"problems":[40],"have":[41],"performed":[43],"concern":[45],"solvation":[47],"energies":[48],"four":[50],"residues":[51],"bovine":[53],"pancreatic":[54],"trypsin":[55],"inhibitor":[56],"(BPTI)":[57],"p":[60],"K":[61],"shift":[62],"His\u201064":[64],"mutant":[66],"subtilisin":[67],"BPN\u2032.":[68],"We":[69],"focus":[70],"our":[71],"calculation":[72],"back\u2010field":[75,139,156],"bulk":[78,115,118,142,159],"solvent.":[79,116],"The":[80,93,117],"determination":[81],"protein\u2010induced":[83,94],"dipoles":[84,95,163],"is":[85],"cumbersome":[86],"due":[87],"screening":[91],"effects.":[92],"are":[96,134,183],"dependent":[97],"their":[99],"local":[100],"electric":[101,124],"fields,":[102],"come":[104],"from":[105,126],"protein":[107,128,145,162,180],"net":[108,129,146,181],"charges,":[109],"surrounding":[111],"water":[112],"molecules,":[113],"will":[120],"usually":[121],"screen":[122],"fields":[125],"charges":[130,147,182],"dipoles,":[132,149],"defined":[135],"here":[136],"as":[137],"respectively.":[150],"Our":[151],"calculations":[152],"indicate":[153],"that":[154],"can":[164],"simply":[165,188],"be":[166,189],"ignored,":[167,190],"introducing":[168],"relative":[170],"error":[171],"less":[172],"than":[173],"3%;":[174],"whereas":[175],"such":[176],"back":[177],"field\u2010effects":[178],"relatively":[184],"important":[185],"cannot":[187],"especially":[191],"when":[192],"considering":[193],"system":[195],"highly":[197],"charged":[198],"species.":[199],"\u00a9":[200],"1995":[201],"John":[202],"Wiley":[203],"&":[204],"Sons,":[205],"Inc.":[206]},"counts_by_year":[],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}