{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,14]],"date-time":"2025-10-14T11:34:59Z","timestamp":1760441699500,"version":"3.40.5"},"reference-count":105,"publisher":"American Chemical Society (ACS)","issue":"21","license":[{"start":{"date-parts":[[2021,11,15]],"date-time":"2021-11-15T00:00:00Z","timestamp":1636934400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2021,11,15]],"date-time":"2021-11-15T00:00:00Z","timestamp":1636934400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2021,11,15]],"date-time":"2021-11-15T00:00:00Z","timestamp":1636934400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"name":"Sichuan International Science and Technology Innovation Cooperation Project","award":["2021YFH0140"],"award-info":[{"award-number":["2021YFH0140"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2022,11,14]]},"DOI":"10.1021\/acs.jcim.1c00650","type":"journal-article","created":{"date-parts":[[2021,11,15]],"date-time":"2021-11-15T16:45:55Z","timestamp":1636994755000},"page":"5120-5135","source":"Crossref","is-referenced-by-count":8,"title":["Probing Allosteric Regulation Mechanism of W7.35 on Agonist-Induced Activity for \u03bcOR by Mutation Simulation"],"prefix":"10.1021","volume":"62","author":[{"given":"Fuhui","family":"Zhang","sequence":"first","affiliation":[{"name":"College of Chemistry, Sichuan University, Chengdu 610064, China"}]},{"given":"Xin","family":"Chen","sequence":"additional","affiliation":[{"name":"College of Chemistry, Sichuan University, Chengdu 610064, China"}]},{"given":"Jianfang","family":"Chen","sequence":"additional","affiliation":[{"name":"College of Chemistry, Sichuan University, Chengdu 610064, China"}]},{"given":"Yanjiani","family":"Xu","sequence":"additional","affiliation":[{"name":"College of Chemistry, Sichuan University, Chengdu 610064, China"}]},{"given":"Shiqi","family":"Li","sequence":"additional","affiliation":[{"name":"College of Chemistry, Sichuan University, Chengdu 610064, China"}]},{"given":"Yanzhi","family":"Guo","sequence":"additional","affiliation":[{"name":"College of Chemistry, Sichuan University, Chengdu 610064, China"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5519-4258","authenticated-orcid":true,"given":"Xuemei","family":"Pu","sequence":"additional","affiliation":[{"name":"College of Chemistry, Sichuan University, Chengdu 610064, China"}]}],"member":"316","published-online":{"date-parts":[[2021,11,15]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1038\/nrd.2017.178"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.pharmtox.010909.105800"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1016\/j.tips.2018.01.001"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1038\/nature22070"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1016\/j.tcb.2020.06.002"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1124\/jpet.106.104463"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1016\/j.tips.2007.06.006"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1016\/j.mce.2010.07.009"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1038\/s41594-018-0116-7"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1038\/nchembio.2527"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1016\/S1043-9471(05)80049-7"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1038\/nature12572"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0900903106"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1016\/j.cell.2017.12.011"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1016\/j.peptides.2011.09.020"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-med-062613-093100"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1016\/j.neuropharm.2017.03.007"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1124\/mol.112.078659"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1038\/nrd.2017.229"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1016\/0014-2999(94)90073-6"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1126\/science.286.5449.2495"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkz213"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/ci400063s"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-018-26105-0"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00424"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1039\/C9CP06954B"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201603766"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1039\/C8CP06652C"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1038\/nbt838"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1063\/1.1755656"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1039\/c1cp22100k"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1063\/1.2789432"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1039\/C5CP00327J"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1117441109"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1309755110"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1017\/S0033583515000153"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1002\/0471250953.bi0506s15"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21256"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/ci300417y"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21334"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.3389\/fphar.2019.01310"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1254\/jphs.95.81"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1038\/nature14886"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-018-0219-7"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1038\/nature10954"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00935"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.3390\/molecules22111945"},{"volume-title":"Amber 2016","year":"2016","author":"Case D.","key":"ref48\/cit48"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00255"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1021\/ct4010307"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1021\/acschemneuro.8b00059"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00751"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.9b00349"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1039\/c3cp53962h"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1021\/ct300418h"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.5b01952"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.9b00055"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1021\/acschemneuro.9b00425"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1016\/0263-7855(96)00018-5"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/bts546"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0810961106"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20482"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1021\/acschemneuro.1c00126"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.7554\/eLife.42150"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.2174\/138920309787847590"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21688"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.6b00177"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1126\/science.289.5480.739"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1038\/nature10753"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1038\/386499a0"},{"key":"ref71\/cit71","first-page":"1007","volume":"286","author":"Goldberg I. E.","year":"1998","journal-title":"J. Pharmacol. Exp. Ther."},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1038\/nature09789"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1038\/nature07063"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1038\/nature07330"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1016\/j.tips.2009.02.006"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.2174\/092986712799320556"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1016\/j.cell.2017.12.004"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1039\/C7CP04808D"},{"key":"ref79\/cit79","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201409679"},{"key":"ref80\/cit80","doi-asserted-by":"publisher","DOI":"10.1038\/nature10361"},{"key":"ref81\/cit81","doi-asserted-by":"publisher","DOI":"10.1126\/science.1150609"},{"key":"ref82\/cit82","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2017.05.009"},{"key":"ref83\/cit83","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0135998"},{"key":"ref84\/cit84","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M109.064725"},{"key":"ref85\/cit85","doi-asserted-by":"publisher","DOI":"10.1016\/j.sbi.2011.06.002"},{"key":"ref86\/cit86","doi-asserted-by":"publisher","DOI":"10.1038\/nature09648"},{"key":"ref87\/cit87","doi-asserted-by":"publisher","DOI":"10.1016\/j.sbi.2019.03.017"},{"key":"ref88\/cit88","doi-asserted-by":"publisher","DOI":"10.1021\/ct500162b"},{"key":"ref89\/cit89","doi-asserted-by":"publisher","DOI":"10.1021\/ci900175n"},{"key":"ref90\/cit90","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.24467"},{"key":"ref91\/cit91","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.8b01065"},{"key":"ref92\/cit92","doi-asserted-by":"publisher","DOI":"10.1021\/ci400066x"},{"key":"ref93\/cit93","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-021-21262-9"},{"key":"ref94\/cit94","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00628"},{"key":"ref95\/cit95","doi-asserted-by":"publisher","DOI":"10.1016\/S0014-2999(00)00578-1"},{"key":"ref96\/cit96","doi-asserted-by":"publisher","DOI":"10.7554\/eLife.50279"},{"key":"ref97\/cit97","doi-asserted-by":"publisher","DOI":"10.1038\/nature12944"},{"key":"ref98\/cit98","doi-asserted-by":"publisher","DOI":"10.1021\/jp509814n"},{"key":"ref99\/cit99","doi-asserted-by":"publisher","DOI":"10.1126\/science.aaz0326"},{"key":"ref100\/cit100","first-page":"82","volume":"40","author":"DeLano W. L.","year":"2002","journal-title":"CCP4 Newsletter on protein crystallography"},{"key":"ref101\/cit101","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-020-1953-1"},{"key":"ref102\/cit102","doi-asserted-by":"publisher","DOI":"10.1126\/science.1215802"},{"key":"ref103\/cit103","doi-asserted-by":"publisher","DOI":"10.1126\/science.1232808"},{"key":"ref104\/cit104","doi-asserted-by":"publisher","DOI":"10.1016\/j.molcel.2020.09.016"},{"key":"ref105\/cit105","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-020-1954-0"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.1c00650","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.1c00650","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,25]],"date-time":"2023-04-25T19:10:17Z","timestamp":1682449817000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.1c00650"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,11,15]]},"references-count":105,"journal-issue":{"issue":"21","published-print":{"date-parts":[[2022,11,14]]}},"alternative-id":["10.1021\/acs.jcim.1c00650"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.1c00650","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"type":"print","value":"1549-9596"},{"type":"electronic","value":"1549-960X"}],"subject":[],"published":{"date-parts":[[2021,11,15]]}}}