{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,27]],"date-time":"2026-02-27T04:04:17Z","timestamp":1772165057962,"version":"3.50.1"},"reference-count":53,"publisher":"American Chemical Society (ACS)","issue":"5","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2017,5,22]]},"DOI":"10.1021\/acs.jcim.6b00759","type":"journal-article","created":{"date-parts":[[2017,4,7]],"date-time":"2017-04-07T14:09:40Z","timestamp":1491574180000},"page":"1123-1133","source":"Crossref","is-referenced-by-count":32,"title":["Mechanism of Cytochrome P450 17A1-Catalyzed Hydroxylase and Lyase Reactions"],"prefix":"10.1021","volume":"57","author":[{"given":"Silvia","family":"Bonomo","sequence":"first","affiliation":[{"name":"Department\rof Drug Design and Pharmacology, Faculty of Health and Medical Sciences, University of Copenhagen, Universitetsparken 2, DK-2100, Copenhagen \u00d8, Denmark"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Flemming Steen","family":"J\u00f8rgensen","sequence":"additional","affiliation":[{"name":"Department\rof Drug Design and Pharmacology, Faculty of Health and Medical Sciences, University of Copenhagen, Universitetsparken 2, DK-2100, Copenhagen \u00d8, Denmark"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7607-7130","authenticated-orcid":true,"given":"Lars","family":"Olsen","sequence":"additional","affiliation":[{"name":"Department\rof Drug Design and Pharmacology, Faculty of Health and Medical Sciences, University of Copenhagen, Universitetsparken 2, DK-2100, Copenhagen \u00d8, Denmark"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2017,4,19]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1210\/er.2010-0013"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1021\/cr030722j"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1016\/j.jinorgbio.2006.01.012"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1021\/jm060551l"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1517\/17425255.2014.864278"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1016\/j.jsbmb.2014.11.026"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M114.610998"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1016\/j.coph.2008.06.004"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1016\/j.ctrv.2013.03.003"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1210\/mend.13.7.0326"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M116.732966"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/ja4086403"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbrc.2013.11.094"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1519376113"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.273.6.3158"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201300760"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1124\/dmd.114.056903"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/ja906192b"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1038\/srep29468"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.37.785"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1063\/1.464304"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1063\/1.464913"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1063\/1.3382344"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/ci500653b"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1007\/s00775-003-0515-y"},{"key":"ref26\/cit26","volume-title":"Ab Initio Molecular Orbital Theory","author":"Hehre W. J.","year":"1986"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1063\/1.463096"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1039\/P29930000799"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20450"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1039\/b508541a"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1063\/1.449486"},{"key":"ref32\/cit32","unstructured":"TURBOMOLE, version 6.3;TURBOMOLE GmbH:Karlsruhe, Germany, 2011; http:\/\/www.turbomole.com\/."},{"key":"ref33\/cit33","unstructured":"Maestro, version 9.8;Schr\u00f6dinger, LLC:New York, 2014."},{"key":"ref34\/cit34","unstructured":"Epik, version 2.8;Schr\u00f6dinger, LLC:New York, 2014."},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.1996.0897"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1002\/prot.20389"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21922"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1016\/0010-4655(95)00042-E"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1002\/prot.21123"},{"key":"ref40\/cit40","unstructured":"Case, D. A.; Darden, T. A.; Cheatham, T. E.; Simmerling, C. L.; Wang, J.; Duke, R. E.; Luo, R.; Walker, R. C.; Zhang, W.; Merz, K. M.; Roberts, B.; Hayik, S.; Roitberg, A.; Seabra, G.; Swails, J.; Goetz, A. W.; Kolossv\u00e1ry, I.; Wong, K. F.; Paesani, F.; Vanicek, J.; Wolf, R. M.; Liu, J.; Wu, X.; Brozell, S. R.; Steinbrecher, T.; Gohlke, H.; Cai, Q.; Ye, X.; Wang, J.; Hsieh, M. J.; Cui, G.; Roe, D. R.; Mathews, D. H.; Seetin, M. G.; Salomon-Ferrer, R.; Sagui, C.; Babin, V.; Luchko, T.; Gusarov, S.; Kovalenko, A.; Kollman, P. A.AMBER 12;University of California:San Francisco, 2012."},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1186\/1756-0500-5-367"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1063\/1.448118"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0142232"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/ar050123u"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1210\/jcem.77.1.8325965"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1021\/bi300895w"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1021\/jz101279n"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2014.06.002"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1039\/c2cs15297e"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1021\/ml100016x"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1016\/j.addr.2015.04.020"},{"key":"ref53\/cit53","first-page":"18","volume-title":"Cytochrome P450: Structure, Mechanism, and Biochemistry","author":"Poulos L. T.","year":"2015"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.6b00759","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,22]],"date-time":"2023-04-22T21:01:06Z","timestamp":1682197266000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.6b00759"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2017,4,19]]},"references-count":53,"journal-issue":{"issue":"5","published-print":{"date-parts":[[2017,5,22]]}},"alternative-id":["10.1021\/acs.jcim.6b00759"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.6b00759","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2017,4,19]]}}}