{"id":"https://openalex.org/W2005154588","doi":"https://doi.org/10.1016/0263-7855(96)00028-8","title":"Molecular modeling of substrate-enzyme reactions for the cysteine protease papain","display_name":"Molecular modeling of substrate-enzyme reactions for the cysteine protease papain","publication_year":1996,"publication_date":"1996-04-01","ids":{"openalex":"https://openalex.org/W2005154588","doi":"https://doi.org/10.1016/0263-7855(96)00028-8","mag":"2005154588","pmid":"https://pubmed.ncbi.nlm.nih.gov/8835773"},"language":"en","primary_location":{"id":"doi:10.1016/0263-7855(96)00028-8","doi":"https://doi.org/10.1016/0263-7855(96)00028-8","is_oa":false,"landing_page_url":"https://doi.org/10.1016/0263-7855(96)00028-8","pdf_url":null,"source":{"id":"https://openalex.org/S162544196","display_name":"Journal of Molecular Graphics","issn_l":"0263-7855","issn":["0263-7855","1873-4278"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":["norway-1"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Molecular Graphics","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref","pubmed"],"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/A5108202392","display_name":"Yu Ching Lin","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I208333798","display_name":"University of Missouri\u2013St. Louis","ror":"https://ror.org/037cnag11","country_code":"US","type":"education","lineage":["https://openalex.org/I208333798"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Yu Lin","raw_affiliation_strings":["Department of Chemistry, University of Missouri-St. Louis 63121, USA","Department of Chemistry and Center for Molecular Electronics, University of Missouri-St. Louis, St. Louis, Missouri, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Missouri-St. Louis 63121, USA","institution_ids":["https://openalex.org/I208333798"]},{"raw_affiliation_string":"Department of Chemistry and Center for Molecular Electronics, University of Missouri-St. Louis, St. Louis, Missouri, United States","institution_ids":["https://openalex.org/I208333798"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5069238430","display_name":"William Jeffrey Welsh","orcid":"https://orcid.org/0000-0002-5618-2072","observed_orcids":["https://orcid.org/0000-0002-5618-2072"]},"institutions":[{"id":"https://openalex.org/I208333798","display_name":"University of Missouri\u2013St. Louis","ror":"https://ror.org/037cnag11","country_code":"US","type":"education","lineage":["https://openalex.org/I208333798"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"William J. Welsh","raw_affiliation_strings":["Department of Chemistry and Center for Molecular Electronics, University of Missouri-St. Louis, St. Louis, Missouri, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Center for Molecular Electronics, University of Missouri-St. Louis, St. Louis, Missouri, United States","institution_ids":["https://openalex.org/I208333798"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I208333798"],"apc_list":null,"apc_paid":null,"fwci":0.5994,"has_fulltext":false,"cited_by_count":7,"citation_normalized_percentile":{"value":0.60289241,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"14","issue":"2","first_page":"62","last_page":"72"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12191","display_name":"Chemical Reaction Mechanisms","score":0.8901000022888184,"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":0.8901000022888184,"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/T10620","display_name":"Protease and Inhibitor Mechanisms","score":0.07169999927282333,"subfield":{"id":"https://openalex.org/subfields/1306","display_name":"Cancer Research"},"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/T10044","display_name":"Protein Structure and Dynamics","score":0.013899999670684338,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/papain","display_name":"papain","score":0.9879999756813049},{"id":"https://openalex.org/keywords/cysteine-protease","display_name":"cysteine protease","score":0.9570000171661377},{"id":"https://openalex.org/keywords/deacylation","display_name":"deacylation","score":0.7599999904632568},{"id":"https://openalex.org/keywords/acyl-enzyme-intermediate","display_name":"acyl-enzyme intermediate","score":0.859000027179718},{"id":"https://openalex.org/keywords/oxyanion-hole","display_name":"oxyanion hole","score":0.8169999718666077},{"id":"https://openalex.org/keywords/tetrahedral-intermediate","display_name":"tetrahedral intermediate","score":0.7760000228881836},{"id":"https://openalex.org/keywords/thioesters","display_name":"thioesters","score":0.824999988079071},{"id":"https://openalex.org/keywords/dithioesters","display_name":"dithioesters","score":0.996999979019165},{"id":"https://openalex.org/keywords/reaction-coordinate","display_name":"reaction coordinate","score":0.8119999766349792},{"id":"https://openalex.org/keywords/activation-energy","display_name":"activation energy","score":0.8830000162124634},{"id":"https://openalex.org/keywords/nucleophilic-attack","display_name":"nucleophilic attack","score":0.703000009059906},{"id":"https://openalex.org/keywords/reaction-mechanism","display_name":"reaction mechanism","score":0.5649999976158142},{"id":"https://openalex.org/keywords/substrate-specificity","display_name":"substrate specificity","score":0.36800000071525574},{"id":"https://openalex.org/keywords/am1-calculations","display_name":"AM1 calculations","score":0.382999986410141}],"concepts":[{"id":"https://openalex.org/C2778834346","wikidata":"https://www.wikidata.org/wiki/Q422794","display_name":"Thioester","level":3,"score":0.9055267572402954},{"id":"https://openalex.org/C179506582","wikidata":"https://www.wikidata.org/wiki/Q7115108","display_name":"Oxyanion hole","level":4,"score":0.9042774438858032},{"id":"https://openalex.org/C2778934325","wikidata":"https://www.wikidata.org/wiki/Q3269344","display_name":"Oxyanion","level":3,"score":0.7822595238685608},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7747728228569031},{"id":"https://openalex.org/C192604958","wikidata":"https://www.wikidata.org/wiki/Q7706517","display_name":"Tetrahedral carbonyl addition compound","level":4,"score":0.591786801815033},{"id":"https://openalex.org/C2776568683","wikidata":"https://www.wikidata.org/wiki/Q23005640","display_name":"Moiety","level":2,"score":0.5883517265319824},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.5656698942184448},{"id":"https://openalex.org/C2777289219","wikidata":"https://www.wikidata.org/wiki/Q7632154","display_name":"Substrate (aquarium)","level":2,"score":0.531159520149231},{"id":"https://openalex.org/C93391505","wikidata":"https://www.wikidata.org/wiki/Q658700","display_name":"Reaction rate constant","level":3,"score":0.45735564827919006},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.44402581453323364},{"id":"https://openalex.org/C94412978","wikidata":"https://www.wikidata.org/wiki/Q103135","display_name":"Hydrolysis","level":2,"score":0.4281397759914398},{"id":"https://openalex.org/C41183919","wikidata":"https://www.wikidata.org/wiki/Q423026","display_name":"Active site","level":3,"score":0.3041706681251526},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.24167409539222717},{"id":"https://openalex.org/C148898269","wikidata":"https://www.wikidata.org/wiki/Q1108792","display_name":"Kinetics","level":2,"score":0.19393226504325867},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.1707122027873993},{"id":"https://openalex.org/C178907741","wikidata":"https://www.wikidata.org/wiki/Q745930","display_name":"Nucleophile","level":3,"score":0.105246901512146},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.08334055542945862},{"id":"https://openalex.org/C111368507","wikidata":"https://www.wikidata.org/wiki/Q43518","display_name":"Oceanography","level":1,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0},{"id":"https://openalex.org/C127313418","wikidata":"https://www.wikidata.org/wiki/Q1069","display_name":"Geology","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D000215","descriptor_name":"Acylation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000215","descriptor_name":"Acylation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000215","descriptor_name":"Acylation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003546","descriptor_name":"Cysteine Endopeptidases","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003546","descriptor_name":"Cysteine Endopeptidases","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003546","descriptor_name":"Cysteine Endopeptidases","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D010206","descriptor_name":"Papain","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D010206","descriptor_name":"Papain","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D010206","descriptor_name":"Papain","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D010206","descriptor_name":"Papain","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010206","descriptor_name":"Papain","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010206","descriptor_name":"Papain","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013379","descriptor_name":"Substrate Specificity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013379","descriptor_name":"Substrate Specificity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013379","descriptor_name":"Substrate Specificity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1016/0263-7855(96)00028-8","doi":"https://doi.org/10.1016/0263-7855(96)00028-8","is_oa":false,"landing_page_url":"https://doi.org/10.1016/0263-7855(96)00028-8","pdf_url":null,"source":{"id":"https://openalex.org/S162544196","display_name":"Journal of Molecular Graphics","issn_l":"0263-7855","issn":["0263-7855","1873-4278"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":["norway-1"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Molecular Graphics","raw_type":"journal-article"},{"id":"pmid:8835773","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/8835773","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of molecular graphics","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"sustainable_development_goals_aurora":[{"display_name":"No poverty","score":0.46000000834465027,"id":"https://metadata.un.org/sdg/1"}],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320335373","display_name":"Direction de l\u2019hospitalisation et de l\u2019offre de Soins","ror":null}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":30,"referenced_works":["https://openalex.org/W1845792010","https://openalex.org/W1965876069","https://openalex.org/W1967352806","https://openalex.org/W1969518394","https://openalex.org/W1970184840","https://openalex.org/W1977600524","https://openalex.org/W1980629578","https://openalex.org/W1984109982","https://openalex.org/W1992687376","https://openalex.org/W1995855067","https://openalex.org/W1999398927","https://openalex.org/W2016912149","https://openalex.org/W2017587495","https://openalex.org/W2022416858","https://openalex.org/W2029351878","https://openalex.org/W2039902078","https://openalex.org/W2041603274","https://openalex.org/W2049295829","https://openalex.org/W2052593722","https://openalex.org/W2058572405","https://openalex.org/W2067608697","https://openalex.org/W2071010993","https://openalex.org/W2073483810","https://openalex.org/W2077973224","https://openalex.org/W2092460943","https://openalex.org/W2093911121","https://openalex.org/W2154518695","https://openalex.org/W2159654540","https://openalex.org/W2332927117","https://openalex.org/W2463170091"],"related_works":["https://openalex.org/W2061870163","https://openalex.org/W2071010993","https://openalex.org/W1966871854","https://openalex.org/W2020632471","https://openalex.org/W1984690940","https://openalex.org/W2556724632","https://openalex.org/W1966425946","https://openalex.org/W2032331321","https://openalex.org/W1980629578","https://openalex.org/W2142345230"],"abstract_inverted_index":null,"counts_by_year":[{"year":2016,"cited_by_count":1},{"year":2014,"cited_by_count":1}],"updated_date":"2026-10-16T09:59:22.235173","created_date":"2016-06-24T00:00:00"}