{"id":"https://openalex.org/W1993764569","doi":"https://doi.org/10.1002/jcc.540130605","title":"MO\u2010Studies of enzyme reaction mechanisms. I. Model molecular orbital study of the cleavage of peptides by carboxypeptidase A","display_name":"MO\u2010Studies of enzyme reaction mechanisms. I. Model molecular orbital study of the cleavage of peptides by carboxypeptidase A","publication_year":1992,"publication_date":"1992-07-01","ids":{"openalex":"https://openalex.org/W1993764569","doi":"https://doi.org/10.1002/jcc.540130605","mag":"1993764569"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540130605","doi":"https://doi.org/10.1002/jcc.540130605","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540130605","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,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","medline","norway-1","poland-100","russia-white-list-1","vabb-shw"],"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"},"volume":null,"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/A5103418003","display_name":"Alexander Alex","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I181369854","display_name":"Friedrich-Alexander-Universit\u00e4t Erlangen-N\u00fcrnberg","ror":"https://ror.org/00f7hpc57","country_code":"DE","type":"education","lineage":["https://openalex.org/I181369854"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Alexander Alex","raw_affiliation_strings":["Institut fu\u0308r Organische Chemie der Friedrich-Alexander-Universita\u0308t, Erlangen-Nu\u0308rnberg, Henkestrasse 42, D-8520 Erlangen, Federal Republic of Germany","Institut f\u00fcr Organische Chemie der Friedrich-Alexander-Universit\u00e4t Erlangen-N\u00fcrnberg, Henkestrasse 42, D-8520 Erlangen, Federal Republic of Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institut fu\u0308r Organische Chemie der Friedrich-Alexander-Universita\u0308t, Erlangen-Nu\u0308rnberg, Henkestrasse 42, D-8520 Erlangen, Federal Republic of Germany","institution_ids":["https://openalex.org/I181369854"]},{"raw_affiliation_string":"Institut f\u00fcr Organische Chemie der Friedrich-Alexander-Universit\u00e4t Erlangen-N\u00fcrnberg, Henkestrasse 42, D-8520 Erlangen, Federal Republic of Germany","institution_ids":["https://openalex.org/I181369854"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5017203543","display_name":"Timothy Clark","orcid":"https://orcid.org/0000-0001-7931-4659","observed_orcids":["https://orcid.org/0000-0001-7931-4659"]},"institutions":[{"id":"https://openalex.org/I181369854","display_name":"Friedrich-Alexander-Universit\u00e4t Erlangen-N\u00fcrnberg","ror":"https://ror.org/00f7hpc57","country_code":"DE","type":"education","lineage":["https://openalex.org/I181369854"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Timothy Clark","raw_affiliation_strings":["Institut fu\u0308r Organische Chemie der Friedrich-Alexander-Universita\u0308t, Erlangen-Nu\u0308rnberg, Henkestrasse 42, D-8520 Erlangen, Federal Republic of Germany","Institut f\u00fcr Organische Chemie der Friedrich-Alexander-Universit\u00e4t Erlangen-N\u00fcrnberg, Henkestrasse 42, D-8520 Erlangen, Federal Republic of Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institut fu\u0308r Organische Chemie der Friedrich-Alexander-Universita\u0308t, Erlangen-Nu\u0308rnberg, Henkestrasse 42, D-8520 Erlangen, Federal Republic of Germany","institution_ids":["https://openalex.org/I181369854"]},{"raw_affiliation_string":"Institut f\u00fcr Organische Chemie der Friedrich-Alexander-Universit\u00e4t Erlangen-N\u00fcrnberg, Henkestrasse 42, D-8520 Erlangen, Federal Republic of Germany","institution_ids":["https://openalex.org/I181369854"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5017203543"],"corresponding_institution_ids":["https://openalex.org/I181369854"],"apc_list":{"value":4520,"currency":"USD","value_usd":4520},"apc_paid":null,"fwci":1.3129,"has_fulltext":false,"cited_by_count":40,"citation_normalized_percentile":{"value":0.75123717,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"13","issue":"6","first_page":"704","last_page":"717"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12191","display_name":"Chemical Reaction Mechanisms","score":0.8291000127792358,"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"}},"topics":[{"id":"https://openalex.org/T12191","display_name":"Chemical Reaction Mechanisms","score":0.8291000127792358,"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"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.06639999896287918,"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/T11747","display_name":"Metal-Catalyzed Oxygenation Mechanisms","score":0.04800000041723251,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic 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/carboxypeptidase-a","display_name":"carboxypeptidase A","score":0.9990000128746033},{"id":"https://openalex.org/keywords/enzyme-mechanism","display_name":"enzyme mechanism","score":0.8539999723434448},{"id":"https://openalex.org/keywords/peptide-cleavage","display_name":"peptide cleavage","score":0.8259999752044678},{"id":"https://openalex.org/keywords/zinc-active-site","display_name":"zinc active site","score":0.6309999823570251},{"id":"https://openalex.org/keywords/amide-cleavage","display_name":"amide bond cleavage","score":0.8130000233650208},{"id":"https://openalex.org/keywords/formamide","display_name":"formamide","score":0.546999990940094},{"id":"https://openalex.org/keywords/zinc-hydroxide","display_name":"zinc hydroxide","score":0.5199999809265137},{"id":"https://openalex.org/keywords/activation-energy","display_name":"activation energy","score":0.6420000195503235},{"id":"https://openalex.org/keywords/transition-state","display_name":"transition state","score":0.7229999899864197},{"id":"https://openalex.org/keywords/proton-transfer","display_name":"proton transfer","score":0.7120000123977661},{"id":"https://openalex.org/keywords/zinc-coordination","display_name":"zinc coordination","score":0.4009999930858612},{"id":"https://openalex.org/keywords/am1-semi-empirical-method","display_name":"AM1 semi-empirical method","score":0.5450000166893005},{"id":"https://openalex.org/keywords/first-principles-calculations","display_name":"first-principles calculations","score":0.7490000128746033}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.8685147762298584},{"id":"https://openalex.org/C41183919","wikidata":"https://www.wikidata.org/wiki/Q423026","display_name":"Active site","level":3,"score":0.7116256356239319},{"id":"https://openalex.org/C2778270854","wikidata":"https://www.wikidata.org/wiki/Q283917","display_name":"Formamide","level":2,"score":0.6704561710357666},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.573539137840271},{"id":"https://openalex.org/C2778439535","wikidata":"https://www.wikidata.org/wiki/Q188777","display_name":"Amide","level":2,"score":0.5432850122451782},{"id":"https://openalex.org/C2776568683","wikidata":"https://www.wikidata.org/wiki/Q23005640","display_name":"Moiety","level":2,"score":0.5273999571800232},{"id":"https://openalex.org/C3044715","wikidata":"https://www.wikidata.org/wiki/Q3952437","display_name":"Bond cleavage","level":3,"score":0.49486345052719116},{"id":"https://openalex.org/C136398272","wikidata":"https://www.wikidata.org/wiki/Q83164201","display_name":"Carboxypeptidase A","level":4,"score":0.43994754552841187},{"id":"https://openalex.org/C18553476","wikidata":"https://www.wikidata.org/wiki/Q1076414","display_name":"Reaction coordinate","level":2,"score":0.42515698075294495},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.3813554644584656},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3285810053348541},{"id":"https://openalex.org/C108477463","wikidata":"https://www.wikidata.org/wiki/Q426367","display_name":"Carboxypeptidase","level":3,"score":0.2702854871749878},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.12105056643486023},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.10203626751899719},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.071268230676651}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/jcc.540130605","doi":"https://doi.org/10.1002/jcc.540130605","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540130605","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,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","medline","norway-1","poland-100","russia-white-list-1","vabb-shw"],"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":[],"sustainable_development_goals_aurora":[{"display_name":"Clean water and sanitation","score":0.800000011920929,"id":"https://metadata.un.org/sdg/6"}],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":58,"referenced_works":["https://openalex.org/W657579990","https://openalex.org/W1966721068","https://openalex.org/W1972782307","https://openalex.org/W1973659809","https://openalex.org/W1975105619","https://openalex.org/W1981046912","https://openalex.org/W1981337885","https://openalex.org/W1996772712","https://openalex.org/W2005136695","https://openalex.org/W2006270722","https://openalex.org/W2015621722","https://openalex.org/W2021190358","https://openalex.org/W2028333474","https://openalex.org/W2029954080","https://openalex.org/W2035363056","https://openalex.org/W2038023359","https://openalex.org/W2038210983","https://openalex.org/W2038767330","https://openalex.org/W2040207512","https://openalex.org/W2044792501","https://openalex.org/W2044940178","https://openalex.org/W2045030985","https://openalex.org/W2047514291","https://openalex.org/W2049086750","https://openalex.org/W2049115197","https://openalex.org/W2054039858","https://openalex.org/W2056641273","https://openalex.org/W2058149487","https://openalex.org/W2058572405","https://openalex.org/W2058947030","https://openalex.org/W2061010116","https://openalex.org/W2064118981","https://openalex.org/W2069246399","https://openalex.org/W2073607085","https://openalex.org/W2075039378","https://openalex.org/W2077658674","https://openalex.org/W2077973224","https://openalex.org/W2078409719","https://openalex.org/W2079473982","https://openalex.org/W2085980720","https://openalex.org/W2086070472","https://openalex.org/W2088603643","https://openalex.org/W2089176021","https://openalex.org/W2094642658","https://openalex.org/W2110729423","https://openalex.org/W2120129882","https://openalex.org/W2127336290","https://openalex.org/W2133881938","https://openalex.org/W2164318957","https://openalex.org/W2949420510","https://openalex.org/W2951648924","https://openalex.org/W2952504100","https://openalex.org/W2989128237","https://openalex.org/W3004465863","https://openalex.org/W3005165336","https://openalex.org/W3012317737","https://openalex.org/W4245289153","https://openalex.org/W4249231186"],"related_works":["https://openalex.org/W2069456999","https://openalex.org/W2088005159","https://openalex.org/W2023179555","https://openalex.org/W1995022799","https://openalex.org/W1971427867","https://openalex.org/W1984898529","https://openalex.org/W2963375165","https://openalex.org/W2068982859","https://openalex.org/W2057363122","https://openalex.org/W2054039858"],"abstract_inverted_index":{"Abstract":[0],"Ab":[1],"initio":[2,59],"and":[3,46,66,70,127,164,187],"semiempiridal":[4],"(AM1)":[5],"molecular":[6],"orbital":[7],"theory":[8,60],"has":[9,54,116],"been":[10,55],"used":[11],"to":[12,35,68,72,101,138,182,192],"model":[13,26,51,186],"the":[14,19,62,80,92,95,98,131,135,139,147,159,165,174,183,193,198],"cleavage":[15,82],"of":[16,22,30,64,79,91,97,120,134],"formamide":[17,48,67,140],"at":[18],"active":[20,27,104,184],"site":[21,28,185],"carboxypeptidase":[23],"A.":[24],"The":[25,77,88,107,125,143,169],"consists":[29],"a":[31,40,43,47],"zinc":[32],"dication":[33],"coordinated":[34],"two":[36],"imidazoles,":[37],"an":[38,103,117],"acetate,":[39],"water":[41,65,100],"with":[42,57,86],"hydrogen\u2010bonded":[44],"formate,":[45],"molecule":[49],"as":[50,111],"substrate.":[52],"AM1":[53],"compared":[56],"ab":[58],"for":[61,173],"coordination":[63],"Zn++":[69],"found":[71],"give":[73,102],"excellent":[74],"energetic":[75],"results.":[76],"course":[78],"amide":[81,160],"was":[83],"therefore":[84],"calculated":[85,199],"AM1.":[87],"first":[89],"step":[90,129],"reaction":[93,200],"is":[94,130,150,162,177],"dissociation":[96],"zinc\u2010coordinated":[99],"ZnOH+":[105,136],"species.":[106],"remote":[108],"formate":[109],"acts":[110],"proton":[112],"acceptor.":[113],"This":[114],"process":[115,176],"activation":[118,171],"energy":[119,172],"only":[121],"4.6":[122],"kcal":[123,179,189],"mol\u22121.":[124],"next":[126],"rate\u2010determining":[128],"concerted":[132],"addition":[133],"moiety":[137],"C\uf8feO":[141],"bond.":[142],"Zn\uf8ffO":[144],"distance":[145],"in":[146],"transition":[148],"state":[149],"more":[151],"than":[152],"3":[153],"\u00c5.":[154],"In":[155],"four":[156],"further":[157],"steps,":[158],"nitrogen":[161],"protonated":[163],"C\uf8ffN":[166],"bond":[167],"cleaved.":[168],"net":[170],"entire":[175],"15.5":[178],"mol\u22121":[180,190],"relative":[181,191],"19.6":[188],"most":[194],"stable":[195],"point":[196],"on":[197],"profile.":[201]},"counts_by_year":[{"year":2018,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2026-08-21T09:56:20.448147","created_date":"2016-06-24T00:00:00"}
