{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,2]],"date-time":"2026-04-02T22:56:05Z","timestamp":1775170565013,"version":"3.50.1"},"reference-count":62,"publisher":"American Chemical Society (ACS)","issue":"24","license":[{"start":{"date-parts":[[2023,12,1]],"date-time":"2023-12-01T00:00:00Z","timestamp":1701388800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2023,12,1]],"date-time":"2023-12-01T00:00:00Z","timestamp":1701388800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2023,12,1]],"date-time":"2023-12-01T00:00:00Z","timestamp":1701388800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100005240","name":"Changjiang Scholar Program, Ministry of Education","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100005240","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100022813","name":"Chinese University of Hong Kong, Shenzhen","doi-asserted-by":"publisher","award":["UDF01001996"],"award-info":[{"award-number":["UDF01001996"]}],"id":[{"id":"10.13039\/100022813","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100016804","name":"Natural Science Foundation of Shenzhen Municipality","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100016804","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100016691","name":"Guangdong Provincial Pearl River Talents Program","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100016691","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Warshel Institute for Computational Biology, Chinese University of Hong Kong","award":["C10120180043"],"award-info":[{"award-number":["C10120180043"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2023,12,25]]},"DOI":"10.1021\/acs.jcim.3c01630","type":"journal-article","created":{"date-parts":[[2023,12,1]],"date-time":"2023-12-01T23:05:10Z","timestamp":1701471910000},"page":"7826-7836","source":"Crossref","is-referenced-by-count":21,"title":["Mechanism of Selective Aromatic Hydroxylation in the Metabolic Transformation of Paclitaxel Catalyzed by Human CYP3A4"],"prefix":"10.1021","volume":"63","author":[{"given":"Dongxiao","family":"Yue","sequence":"first","affiliation":[{"name":"Warshel Institute for Computational Biology, School of Medicine, The Chinese University of Hong Kong, Shenzhen, Guangdong 518172, P. R. China"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8239-3471","authenticated-orcid":true,"given":"Hajime","family":"Hirao","sequence":"additional","affiliation":[{"name":"Warshel Institute for Computational Biology, School of Medicine, The Chinese University of Hong Kong, Shenzhen, Guangdong 518172, P. R. China"}]}],"member":"316","published-online":{"date-parts":[[2023,12,1]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1091\/mbc.e14-04-0916"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1056\/nejm199504133321507"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1016\/S0378-5173(01)00986-3"},{"key":"ref4\/cit4","first-page":"753","volume":"55","author":"Wall M. E.","year":"1995","journal-title":"Cancer Res."},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1002\/anie.199400151"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1039\/C6RA06640B"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1186\/s11658-019-0164-y"},{"key":"ref8\/cit8","first-page":"4026","volume":"54","author":"Harris J. W.","year":"1994","journal-title":"Cancer Res."},{"key":"ref9\/cit9","first-page":"5543","volume":"54","author":"Rahman A.","year":"1994","journal-title":"Cancer Res."},{"key":"ref10\/cit10","first-page":"386","volume":"54","author":"Cresteil T.","year":"1994","journal-title":"Cancer Res."},{"key":"ref11\/cit11","first-page":"566","volume":"275","author":"Sonnichsen D. S.","year":"1995","journal-title":"J. Pharmacol. Exp. Ther."},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1016\/j.critrevonc.2006.09.006"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.1c00404"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1016\/j.pharmthera.2012.12.007"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/tx500444e"},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"111","DOI":"10.1007\/978-3-319-12108-6_4","volume-title":"Cytochrome P450: Structure, Mechanism, and Biochemistry","author":"Ortiz de Montellano P. R.","year":"2015","edition":"4"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/cr9500500"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1126\/science.185.4151.573"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1016\/0003-9861(68)90020-9"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/bi00308a031"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/bi00449a010"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/bi00069a015"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/ja034142f"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/ja035590q"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1039\/B410729B"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1021\/jp8016908"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/bi4005396"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1010693107"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.5b01146"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/acs.biochem.8b01221"},{"key":"ref31\/cit31","unstructured":"Molecular Operating\nEnvironment (MOE), 2022.02; Chemical Computing\nGroup ULC, 1010\nSherbooke St. West, Suite #910, Montreal, QC, Canada, H3A 2R7, 2023."},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21922"},{"key":"ref33\/cit33","unstructured":"Case, D. A.; Belfon, K.; Ben-Shalom, I. Y.; Brozell, S. R.; Cerutti, D. S.; Cheatham, T. E.; Cruzeiro, V. W. D.; Darden, T. A.; Duke, R. E.; Giambasu, G.; Gilson, M. K.; Gohlke, H.; Goetz, A. W.; Harris, R.; Izadi, S.; Izmailov, S. A.; Kasavajhala, K.; Kovalenko, A.; Krasny, R.; Kurtzman, T.; Lee, T. S.; LeGrand, S.; Li, P.; Lin, C.; Liu, J.; Luchko, T.; Luo, R.; Machado, M.; Man, V.; Manathunga, M.; Merz, K. M.; Miao, Y.; Mikhailovskii, O.; Monard, G.; Nguyen, H.; Onufriev, A.; Pan, F.; Pantano, S.; Qi, R.; Roe, D. R.; Roiberg, A.; Sagui, C.; Schott-Verdugo, S.; Shen, J.; Simmerling, C. L.; Skrynnikov, N. R.; Smith, J.; Swails, J.; Walker, R. C.; Wang, J.; Wilson, L.; Wolf, R. M.; Wu, X.; Xiong, Y.; Xue, Y.; York, D. M.; Kollman, P. A. Amber 2020; University of California: San Francisco, CA, 2020."},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20035"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/jz501780a"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b00591"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1063\/1.1332996"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1063\/1.448118"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1016\/0021-9991(77)90098-5"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1063\/1.464397"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1016\/j.softx.2015.06.001"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1021\/ar000033j"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.9b00055"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1517\/17460441.2015.1032936"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/cr030722j"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1021\/cr900121s"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.5b00510"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1021\/cr5004419"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.85"},{"key":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"245","DOI":"10.1039\/9781782626831-00245","volume-title":"Simulating Enzyme Reactivity: Computational Methods in Enzyme Catalysis","author":"Hirao H.","year":"2016"},{"key":"ref51\/cit51","unstructured":"Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Petersson, G. A.; Nakatsuji, H.; Li, X.; Caricato, M.; Marenich, A. V.; Bloino, J.; Janesko, B. G.; Gomperts, R.; Mennucci, B.; Hratchian, H. P.; Ortiz, J. V.; Izmaylov, A. F.; Sonnenberg, J. L.; Williams-Young, D.; Ding, F.; Lipparini, F.; Egidi, F.; Goings, J.; Peng, B.; Petrone, A.; Henderson, T.; Ranasinghe, D.; Zakrzewski, V. G.; Gao, J.; Rega, N.; Zheng, G.; Liang, W.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Throssell, K.; Montgomery, J. A.; Peralta, J. E.; Ogliaro, F.; Bearpark, M. J.; Heyd, J. J.; Brothers, E. N.; Kudin, K. N.; Staroverov, V. N.; Keith, T. A.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A. P.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Millam, J. M.; Klene, M.; Adamo, C.; Cammi, R.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Farkas, O.; Foresman, J. B.; Fox, D. J. Gaussian 16, Revision C.01; Gaussian, Inc: Wallingford, CT, 2016."},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1021\/ja00124a002"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1063\/1.445869"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1039\/b508541a"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21759"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1063\/1.2065267"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1016\/0006-2952(93)90336-U"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1039\/B604192M"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1021\/ar600042c"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1021\/ja053847+"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1021\/ja026872d"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1093\/carcin\/18.9.1695"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.3c01630","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.3c01630","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,12,25]],"date-time":"2023-12-25T09:10:49Z","timestamp":1703495449000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.3c01630"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,12,1]]},"references-count":62,"journal-issue":{"issue":"24","published-print":{"date-parts":[[2023,12,25]]}},"alternative-id":["10.1021\/acs.jcim.3c01630"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.3c01630","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2023,12,1]]}}}