{"id":"https://openalex.org/W2137490052","doi":"https://doi.org/10.1002/jcc.540140109","title":"Force field for platinum binding to adenine","display_name":"Force field for platinum binding to adenine","publication_year":1993,"publication_date":"1993-01-01","ids":{"openalex":"https://openalex.org/W2137490052","doi":"https://doi.org/10.1002/jcc.540140109","mag":"2137490052"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540140109","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540140109","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/A5052298740","display_name":"Ji\u0159\u0131\u0301 Kozelka","orcid":"https://orcid.org/0000-0003-0250-1928"},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I204730241","display_name":"Universit\u00e9 Paris Cit\u00e9","ror":"https://ror.org/05f82e368","country_code":"FR","type":"education","lineage":["https://openalex.org/I204730241"]},{"id":"https://openalex.org/I4210117082","display_name":"Laboratoire de Chimie et Biochimie Pharmacologiques et Toxicologiques","ror":"https://ror.org/028qedy27","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I204730241","https://openalex.org/I4210117082","https://openalex.org/I4210128300"]}],"countries":["FR"],"is_corresponding":true,"raw_author_name":"Jir\u0306\u00ed Kozelka","raw_affiliation_strings":["Laboratiore de Chimie et Biochimie Pharmacologiques et Toxicologiques, URA 400 CNRS, Universite\u0301 Rene\u0301 Descartes, 45 rue des Saints-Pe\u0301res, 75270 Paris, Cedex 06, France","Laboratiore de Chimie et Biochimie Pharmacologiques et Toxicologiques, URA 400 CNRS, Universit\u00e9 Ren\u00e9 Descartes, 45 rue des Saints\u2010P\u00e9res, 75270 Paris, Cedex 06, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratiore de Chimie et Biochimie Pharmacologiques et Toxicologiques, URA 400 CNRS, Universite\u0301 Rene\u0301 Descartes, 45 rue des Saints-Pe\u0301res, 75270 Paris, Cedex 06, France","institution_ids":["https://openalex.org/I4210117082","https://openalex.org/I1294671590"]},{"raw_affiliation_string":"Laboratiore de Chimie et Biochimie Pharmacologiques et Toxicologiques, URA 400 CNRS, Universit\u00e9 Ren\u00e9 Descartes, 45 rue des Saints\u2010P\u00e9res, 75270 Paris, Cedex 06, France","institution_ids":["https://openalex.org/I204730241","https://openalex.org/I1294671590"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5075402176","display_name":"R. Savinelli","orcid":null},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I39804081","display_name":"Sorbonne Universit\u00e9","ror":"https://ror.org/02en5vm52","country_code":"FR","type":"education","lineage":["https://openalex.org/I39804081"]},{"id":"https://openalex.org/I4210094297","display_name":"Laboratoire de Biochimie Th\u00e9orique","ror":"https://ror.org/00nvjgv40","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I204730241","https://openalex.org/I4210094297","https://openalex.org/I4210128300"]},{"id":"https://openalex.org/I4210107423","display_name":"Institut de Biologie Physico-Chimique","ror":"https://ror.org/01na0pb61","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I4210096427","https://openalex.org/I4210107423"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Roger Savinelli","raw_affiliation_strings":["Laboratoire de Biochimie The\u0301orique CNRS, Institut de Biologie Physico-Chimique, 13, rue Pierre et Marie Curie, 75005 Paris, France","Laboratoire de Biochimie Th\u00e9orique CNRS, Institut de Biologie Physico\u2010Chimique, 13, rue Pierre et Marie Curie, 75005 Paris, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratoire de Biochimie The\u0301orique CNRS, Institut de Biologie Physico-Chimique, 13, rue Pierre et Marie Curie, 75005 Paris, France","institution_ids":["https://openalex.org/I39804081","https://openalex.org/I4210094297","https://openalex.org/I1294671590","https://openalex.org/I4210107423"]},{"raw_affiliation_string":"Laboratoire de Biochimie Th\u00e9orique CNRS, Institut de Biologie Physico\u2010Chimique, 13, rue Pierre et Marie Curie, 75005 Paris, France","institution_ids":["https://openalex.org/I1294671590"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110499570","display_name":"Gaston Berthier","orcid":null},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I39804081","display_name":"Sorbonne Universit\u00e9","ror":"https://ror.org/02en5vm52","country_code":"FR","type":"education","lineage":["https://openalex.org/I39804081"]},{"id":"https://openalex.org/I4210094297","display_name":"Laboratoire de Biochimie Th\u00e9orique","ror":"https://ror.org/00nvjgv40","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I204730241","https://openalex.org/I4210094297","https://openalex.org/I4210128300"]},{"id":"https://openalex.org/I4210107423","display_name":"Institut de Biologie Physico-Chimique","ror":"https://ror.org/01na0pb61","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I4210096427","https://openalex.org/I4210107423"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Gaston Berthier","raw_affiliation_strings":["Laboratoire de Biochimie The\u0301orique CNRS, Institut de Biologie Physico-Chimique, 13, rue Pierre et Marie Curie, 75005 Paris, France","Laboratoire de Biochimie Th\u00e9orique CNRS, Institut de Biologie Physico\u2010Chimique, 13, rue Pierre et Marie Curie, 75005 Paris, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratoire de Biochimie The\u0301orique CNRS, Institut de Biologie Physico-Chimique, 13, rue Pierre et Marie Curie, 75005 Paris, France","institution_ids":["https://openalex.org/I39804081","https://openalex.org/I4210094297","https://openalex.org/I1294671590","https://openalex.org/I4210107423"]},{"raw_affiliation_string":"Laboratoire de Biochimie Th\u00e9orique CNRS, Institut de Biologie Physico\u2010Chimique, 13, rue Pierre et Marie Curie, 75005 Paris, France","institution_ids":["https://openalex.org/I1294671590"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5082009226","display_name":"Jean\u2010Pierre Flament","orcid":"https://orcid.org/0000-0002-4935-3849"},"institutions":[{"id":"https://openalex.org/I142476485","display_name":"\u00c9cole Polytechnique","ror":"https://ror.org/05hy3tk52","country_code":"FR","type":"education","lineage":["https://openalex.org/I142476485","https://openalex.org/I4210145102"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Jean\u2010Pierre Flament","raw_affiliation_strings":["DCMR, Ecole Polytechnique, 98128 Palaiseau, Cedex, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"DCMR, Ecole Polytechnique, 98128 Palaiseau, Cedex, France","institution_ids":["https://openalex.org/I142476485"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5027973612","display_name":"Richard Lavery","orcid":"https://orcid.org/0000-0001-9901-6640"},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I39804081","display_name":"Sorbonne Universit\u00e9","ror":"https://ror.org/02en5vm52","country_code":"FR","type":"education","lineage":["https://openalex.org/I39804081"]},{"id":"https://openalex.org/I4210094297","display_name":"Laboratoire de Biochimie Th\u00e9orique","ror":"https://ror.org/00nvjgv40","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I204730241","https://openalex.org/I4210094297","https://openalex.org/I4210128300"]},{"id":"https://openalex.org/I4210107423","display_name":"Institut de Biologie Physico-Chimique","ror":"https://ror.org/01na0pb61","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I4210096427","https://openalex.org/I4210107423"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Richard Lavery","raw_affiliation_strings":["Laboratoire de Biochimie The\u0301orique CNRS, Institut de Biologie Physico-Chimique, 13, rue Pierre et Marie Curie, 75005 Paris, France","Laboratoire de Biochimie Th\u00e9orique CNRS, Institut de Biologie Physico\u2010Chimique, 13, rue Pierre et Marie Curie, 75005 Paris, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratoire de Biochimie The\u0301orique CNRS, Institut de Biologie Physico-Chimique, 13, rue Pierre et Marie Curie, 75005 Paris, France","institution_ids":["https://openalex.org/I39804081","https://openalex.org/I4210094297","https://openalex.org/I1294671590","https://openalex.org/I4210107423"]},{"raw_affiliation_string":"Laboratoire de Biochimie Th\u00e9orique CNRS, Institut de Biologie Physico\u2010Chimique, 13, rue Pierre et Marie Curie, 75005 Paris, France","institution_ids":["https://openalex.org/I1294671590"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5052298740"],"corresponding_institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I204730241","https://openalex.org/I4210117082"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":1.3387,"has_fulltext":false,"cited_by_count":27,"citation_normalized_percentile":{"value":0.82910299,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":94},"biblio":{"volume":"14","issue":"1","first_page":"45","last_page":"53"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10163","display_name":"Metal complexes synthesis and properties","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/2730","display_name":"Oncology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},"topics":[{"id":"https://openalex.org/T10163","display_name":"Metal complexes synthesis and properties","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/2730","display_name":"Oncology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T10432","display_name":"DNA and Nucleic Acid Chemistry","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/T13833","display_name":"Ferrocene Chemistry and Applications","score":0.9993000030517578,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic 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/chemistry","display_name":"Chemistry","score":0.7579235434532166},{"id":"https://openalex.org/keywords/platinum","display_name":"Platinum","score":0.6494114398956299},{"id":"https://openalex.org/keywords/adduct","display_name":"Adduct","score":0.6157591342926025},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.5231919884681702},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.5152092576026917},{"id":"https://openalex.org/keywords/guanine","display_name":"Guanine","score":0.49850940704345703},{"id":"https://openalex.org/keywords/force-field","display_name":"Force field (fiction)","score":0.4965112805366516},{"id":"https://openalex.org/keywords/ab-initio-quantum-chemistry-methods","display_name":"Ab initio quantum chemistry methods","score":0.47986072301864624},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.4134126305580139},{"id":"https://openalex.org/keywords/bond-length","display_name":"Bond length","score":0.41047170758247375},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.36269164085388184},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.3439984917640686},{"id":"https://openalex.org/keywords/crystal-structure","display_name":"Crystal structure","score":0.11422023177146912},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.07378888130187988},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.0715298056602478},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.06243616342544556}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7579235434532166},{"id":"https://openalex.org/C518104683","wikidata":"https://www.wikidata.org/wiki/Q880","display_name":"Platinum","level":3,"score":0.6494114398956299},{"id":"https://openalex.org/C108204754","wikidata":"https://www.wikidata.org/wiki/Q353392","display_name":"Adduct","level":2,"score":0.6157591342926025},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5231919884681702},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.5152092576026917},{"id":"https://openalex.org/C2778301229","wikidata":"https://www.wikidata.org/wiki/Q169313","display_name":"Guanine","level":4,"score":0.49850940704345703},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.4965112805366516},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.47986072301864624},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.4134126305580139},{"id":"https://openalex.org/C155860418","wikidata":"https://www.wikidata.org/wiki/Q863695","display_name":"Bond length","level":3,"score":0.41047170758247375},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.36269164085388184},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.3439984917640686},{"id":"https://openalex.org/C115624301","wikidata":"https://www.wikidata.org/wiki/Q895901","display_name":"Crystal structure","level":2,"score":0.11422023177146912},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.07378888130187988},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0715298056602478},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.06243616342544556},{"id":"https://openalex.org/C512185932","wikidata":"https://www.wikidata.org/wiki/Q28745","display_name":"Nucleotide","level":3,"score":0.0},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/jcc.540140109","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540140109","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":[{"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy","score":0.699999988079071}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":18,"referenced_works":["https://openalex.org/W1484753203","https://openalex.org/W1563080572","https://openalex.org/W1899734054","https://openalex.org/W1970734819","https://openalex.org/W1979046104","https://openalex.org/W1981381356","https://openalex.org/W1985662093","https://openalex.org/W1995810957","https://openalex.org/W2036357898","https://openalex.org/W2044682544","https://openalex.org/W2053540518","https://openalex.org/W2122706200","https://openalex.org/W2138199172","https://openalex.org/W2140020886","https://openalex.org/W2343694120","https://openalex.org/W2951044950","https://openalex.org/W3004520433","https://openalex.org/W3004747601"],"related_works":["https://openalex.org/W856365982","https://openalex.org/W2119401072","https://openalex.org/W2069709151","https://openalex.org/W2763091615","https://openalex.org/W2330290832","https://openalex.org/W2062639978","https://openalex.org/W2051695568","https://openalex.org/W2029699695","https://openalex.org/W1964334027","https://openalex.org/W1998363787"],"abstract_inverted_index":{"Abstract":[0],"The":[1],"antitumor":[2],"drug":[3],"cis":[4],"\u2010diamminedichloroplatinum(II)":[5],"(cisplatin)":[6],"binds":[7],"preferentially":[8],"to":[9,51],"GpG":[10],"and":[11,40,117],"ApG":[12],"sequences":[13],"of":[14,22,34,78,94,107],"DNA,":[15],"forming":[16],"N7,N7":[17],"intrastrand":[18,24],"chelates.":[19],"Molecular":[20],"modeling":[21],"the":[23,32,38,57,69,73,79,83,87,100,112,121],"adducts":[25],"have":[26,130],"been":[27],"handicapped,":[28],"so":[29],"far,":[30],"by":[31],"lack":[33],"force\u2010field":[35],"data":[36],"describing":[37],"Pt\u2013guanine":[39],"Pt\u2013adenine":[41],"binding.":[42],"We":[43],"used":[44],"ab":[45,101],"initio":[46,102],"calculations":[47],"with":[48],"relativistic":[49],"pseudopotentials":[50],"evaluate":[52],"three":[53],"important":[54],"parameters":[55],"for":[56,72,86,104,133],"platinum\u2013adenine":[58],"model":[59],"complex":[60,123],"[Pt(NH":[61,124],"3":[62,64,125,142],")":[63,126],"(Ade)]":[65],"2+":[66,129],":":[67],"(1)":[68],"force":[70],"constant":[71],"Pt\uf8ffN7":[74],"bond":[75],"bending":[76],"out":[77],"adenine":[80,135],"plane;":[81],"(2)":[82],"energy":[84],"profile":[85],"torsion":[88],"about":[89],"Pt\uf8ffN7;":[90],"(3)":[91],"a":[92,105,137,148],"set":[93],"fractional":[95],"atomic":[96],"charges":[97],"that":[98,132],"reproduce":[99],"potential":[103],"number":[106],"space":[108],"points":[109],"placed":[110],"around":[111],"adduct.":[113],"A":[114],"population":[115],"analysis":[116],"comparative":[118],"study":[119],"on":[120],"tetrammine":[122],"4":[127],"]":[128],"shown":[131],"platinum":[134],"is":[136,150],"better":[138],"\u03c3\u2010donor":[139],"than":[140],"NH":[141],",":[143],"but":[144],"its":[145],"capacity":[146],"as":[147],"\u03c0\u2010acceptor":[149],"weak.":[151],"\u00a9":[152],"1993":[153],"John":[154],"Wiley":[155],"&amp;":[156],"Sons,":[157],"Inc.":[158]},"counts_by_year":[{"year":2017,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2026-05-21T06:26:12.895304","created_date":"2025-10-10T00:00:00"}
