{"id":"https://openalex.org/W2035595035","doi":"https://doi.org/10.1016/s0166-1280(00)00810-1","title":"SAM1 semiempirical calculations on the mechanism of cytochrome P450 metabolism","display_name":"SAM1 semiempirical calculations on the mechanism of cytochrome P450 metabolism","publication_year":2001,"publication_date":"2001-05-01","ids":{"openalex":"https://openalex.org/W2035595035","doi":"https://doi.org/10.1016/s0166-1280(00)00810-1","mag":"2035595035"},"language":"en","primary_location":{"id":"doi:10.1016/s0166-1280(00)00810-1","doi":"https://doi.org/10.1016/s0166-1280(00)00810-1","is_oa":false,"landing_page_url":"https://doi.org/10.1016/s0166-1280(00)00810-1","pdf_url":null,"source":{"id":"https://openalex.org/S207713678","display_name":"Journal of Molecular Structure THEOCHEM","issn_l":"0166-1280","issn":["0166-1280","1872-7999"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","poland-40"],"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 Structure: THEOCHEM","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/A5067864075","display_name":"Andreas H. G\u00f6ller","orcid":"https://orcid.org/0000-0003-4343-4063","observed_orcids":["https://orcid.org/0000-0003-4343-4063"]},"institutions":[{"id":"https://openalex.org/I76198965","display_name":"Friedrich Schiller University Jena","ror":"https://ror.org/05qpz1x62","country_code":"DE","type":"education","lineage":["https://openalex.org/I76198965"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"A.H G\u00f6ller","raw_affiliation_strings":["Institut f\u00fcr Physikalische Chemie, Lessingstra\u00dfe 10, 07743 Jena, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institut f\u00fcr Physikalische Chemie, Lessingstra\u00dfe 10, 07743 Jena, Germany","institution_ids":["https://openalex.org/I76198965"]}]},{"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":false,"raw_author_name":"T Clark","raw_affiliation_strings":["Computer Chemie Centrum, Institut f\u00fcr Organische Chemie, N\u00e4gelsbachstra\u00dfe 25, 91052 Erlangen, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computer Chemie Centrum, Institut f\u00fcr Organische Chemie, N\u00e4gelsbachstra\u00dfe 25, 91052 Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5067864075"],"corresponding_institution_ids":["https://openalex.org/I76198965"],"apc_list":null,"apc_paid":null,"fwci":0.7683,"has_fulltext":false,"cited_by_count":14,"citation_normalized_percentile":{"value":0.66546763,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"541","issue":"1-3","first_page":"263","last_page":"281"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11747","display_name":"Metal-Catalyzed Oxygenation Mechanisms","score":0.9990000128746033,"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"}},"topics":[{"id":"https://openalex.org/T11747","display_name":"Metal-Catalyzed Oxygenation Mechanisms","score":0.9990000128746033,"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"}},{"id":"https://openalex.org/T10903","display_name":"Porphyrin and Phthalocyanine Chemistry","score":0.00019999999494757503,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12191","display_name":"Chemical Reaction Mechanisms","score":0.00019999999494757503,"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/cytochrome-p450","display_name":"cytochrome P450","score":0.9990000128746033},{"id":"https://openalex.org/keywords/alkane-oxidation","display_name":"alkane oxidation","score":0.7620000243186951},{"id":"https://openalex.org/keywords/reaction-mechanism","display_name":"reaction mechanism","score":0.7429999709129333},{"id":"https://openalex.org/keywords/iron-porphyrin","display_name":"iron porphyrin","score":0.7940000295639038},{"id":"https://openalex.org/keywords/methylthiolate","display_name":"methylthiolate","score":0.8659999966621399},{"id":"https://openalex.org/keywords/spin-states","display_name":"spin states","score":0.7870000004768372},{"id":"https://openalex.org/keywords/conformational-analysis","display_name":"conformational analysis","score":0.8539999723434448},{"id":"https://openalex.org/keywords/atomic-charges","display_name":"atomic charges","score":0.6549999713897705},{"id":"https://openalex.org/keywords/dioxygen-activation","display_name":"dioxygen activation","score":0.6079999804496765},{"id":"https://openalex.org/keywords/water-dissociation","display_name":"water dissociation","score":0.6769999861717224},{"id":"https://openalex.org/keywords/rate-limiting-step","display_name":"rate-determining step","score":0.6819999814033508},{"id":"https://openalex.org/keywords/substrate-oxidation","display_name":"substrate oxidation","score":0.49300000071525574}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7294482588768005},{"id":"https://openalex.org/C2779480358","wikidata":"https://www.wikidata.org/wiki/Q422926","display_name":"Porphyrin","level":2,"score":0.649154782295227},{"id":"https://openalex.org/C45119746","wikidata":"https://www.wikidata.org/wiki/Q205949","display_name":"Exothermic reaction","level":2,"score":0.5247145891189575},{"id":"https://openalex.org/C102931765","wikidata":"https://www.wikidata.org/wiki/Q189673","display_name":"Dissociation (chemistry)","level":2,"score":0.5236132740974426},{"id":"https://openalex.org/C540031477","wikidata":"https://www.wikidata.org/wiki/Q629","display_name":"Oxygen","level":2,"score":0.5080654621124268},{"id":"https://openalex.org/C75473681","wikidata":"https://www.wikidata.org/wiki/Q188651","display_name":"Photochemistry","level":1,"score":0.4850117862224579},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.46599259972572327},{"id":"https://openalex.org/C33062035","wikidata":"https://www.wikidata.org/wiki/Q3296863","display_name":"Singlet state","level":3,"score":0.4438436031341553},{"id":"https://openalex.org/C65024703","wikidata":"https://www.wikidata.org/wiki/Q373406","display_name":"Reaction mechanism","level":3,"score":0.42096173763275146},{"id":"https://openalex.org/C2777289219","wikidata":"https://www.wikidata.org/wiki/Q7632154","display_name":"Substrate (aquarium)","level":2,"score":0.4191463589668274},{"id":"https://openalex.org/C2777516457","wikidata":"https://www.wikidata.org/wiki/Q2413613","display_name":"Singlet oxygen","level":3,"score":0.41167736053466797},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.21901041269302368},{"id":"https://openalex.org/C181500209","wikidata":"https://www.wikidata.org/wiki/Q215328","display_name":"Excited state","level":2,"score":0.14360880851745605},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.12310069799423218},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.10068759322166443},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.09864795207977295},{"id":"https://openalex.org/C127313418","wikidata":"https://www.wikidata.org/wiki/Q1069","display_name":"Geology","level":0,"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/C111368507","wikidata":"https://www.wikidata.org/wiki/Q43518","display_name":"Oceanography","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1016/s0166-1280(00)00810-1","doi":"https://doi.org/10.1016/s0166-1280(00)00810-1","is_oa":false,"landing_page_url":"https://doi.org/10.1016/s0166-1280(00)00810-1","pdf_url":null,"source":{"id":"https://openalex.org/S207713678","display_name":"Journal of Molecular Structure THEOCHEM","issn_l":"0166-1280","issn":["0166-1280","1872-7999"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","poland-40"],"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 Structure: THEOCHEM","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"sustainable_development_goals_aurora":[{"score":0.8299999833106995,"id":"https://metadata.un.org/sdg/6","display_name":"Clean water and sanitation"}],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320320879","display_name":"Deutsche Forschungsgemeinschaft","ror":"https://ror.org/018mejw64"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":101,"referenced_works":["https://openalex.org/W70981372","https://openalex.org/W351920566","https://openalex.org/W1485357293","https://openalex.org/W1504770578","https://openalex.org/W1532828678","https://openalex.org/W1547482025","https://openalex.org/W1556996781","https://openalex.org/W1559708145","https://openalex.org/W1589214741","https://openalex.org/W1968688891","https://openalex.org/W1970148666","https://openalex.org/W1970915662","https://openalex.org/W1971122432","https://openalex.org/W1972433518","https://openalex.org/W1975262546","https://openalex.org/W1977160384","https://openalex.org/W1981069414","https://openalex.org/W1981458170","https://openalex.org/W1982064723","https://openalex.org/W1983708374","https://openalex.org/W1987856692","https://openalex.org/W1987952923","https://openalex.org/W1992413871","https://openalex.org/W1993390884","https://openalex.org/W1993461592","https://openalex.org/W1994325879","https://openalex.org/W1994923752","https://openalex.org/W1999179622","https://openalex.org/W1999537827","https://openalex.org/W2000051743","https://openalex.org/W2000382498","https://openalex.org/W2001573924","https://openalex.org/W2005136695","https://openalex.org/W2006930438","https://openalex.org/W2007663400","https://openalex.org/W2010148154","https://openalex.org/W2010897322","https://openalex.org/W2017335351","https://openalex.org/W2017964324","https://openalex.org/W2018002864","https://openalex.org/W2018281515","https://openalex.org/W2020126105","https://openalex.org/W2022950330","https://openalex.org/W2024060531","https://openalex.org/W2025973496","https://openalex.org/W2027285150","https://openalex.org/W2030684958","https://openalex.org/W2032819009","https://openalex.org/W2034165231","https://openalex.org/W2038210983","https://openalex.org/W2042117369","https://openalex.org/W2043556537","https://openalex.org/W2044940178","https://openalex.org/W2046678883","https://openalex.org/W2048946635","https://openalex.org/W2051707645","https://openalex.org/W2052196562","https://openalex.org/W2053943453","https://openalex.org/W2055416238","https://openalex.org/W2056641273","https://openalex.org/W2059490039","https://openalex.org/W2061427955","https://openalex.org/W2062920273","https://openalex.org/W2063862235","https://openalex.org/W2064737849","https://openalex.org/W2067791558","https://openalex.org/W2068783982","https://openalex.org/W2075039378","https://openalex.org/W2075888515","https://openalex.org/W2076724589","https://openalex.org/W2076772812","https://openalex.org/W2077973224","https://openalex.org/W2078409719","https://openalex.org/W2079473982","https://openalex.org/W2081159460","https://openalex.org/W2081786248","https://openalex.org/W2085798279","https://openalex.org/W2086543640","https://openalex.org/W2086823401","https://openalex.org/W2087325592","https://openalex.org/W2089298986","https://openalex.org/W2093839019","https://openalex.org/W2094293924","https://openalex.org/W2094642658","https://openalex.org/W2116756257","https://openalex.org/W2132905138","https://openalex.org/W2153197177","https://openalex.org/W2165811356","https://openalex.org/W2170095176","https://openalex.org/W2172261176","https://openalex.org/W2255191840","https://openalex.org/W2318421839","https://openalex.org/W2325870849","https://openalex.org/W2734705994","https://openalex.org/W2798703673","https://openalex.org/W2902079645","https://openalex.org/W2952900127","https://openalex.org/W2953198030","https://openalex.org/W3137224270","https://openalex.org/W4235111215","https://openalex.org/W4246111260"],"related_works":["https://openalex.org/W1997930564","https://openalex.org/W1981312174","https://openalex.org/W1987642374","https://openalex.org/W2148355227","https://openalex.org/W3168236732","https://openalex.org/W127488145","https://openalex.org/W2133641407","https://openalex.org/W2045457819","https://openalex.org/W2164235204","https://openalex.org/W4251925888"],"abstract_inverted_index":null,"counts_by_year":[],"updated_date":"2026-10-14T16:39:01.820549","created_date":"2016-06-24T00:00:00"}