{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,3]],"date-time":"2026-06-03T19:41:57Z","timestamp":1780515717576,"version":"3.54.1"},"reference-count":81,"publisher":"American Chemical Society (ACS)","issue":"9","funder":[{"DOI":"10.13039\/501100003091","name":"Shandong Province","doi-asserted-by":"publisher","award":["J14LJ07"],"award-info":[{"award-number":["J14LJ07"]}],"id":[{"id":"10.13039\/501100003091","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["11274206"],"award-info":[{"award-number":["11274206"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21403068"],"award-info":[{"award-number":["21403068"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21433004"],"award-info":[{"award-number":["21433004"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002858","name":"China Postdoctoral Science Foundation","doi-asserted-by":"publisher","award":["2014M561434"],"award-info":[{"award-number":["2014M561434"]}],"id":[{"id":"10.13039\/501100002858","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Dr. Start-up Foundation, Shandong Jiaotong University"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2015,9,28]]},"DOI":"10.1021\/acs.jcim.5b00173","type":"journal-article","created":{"date-parts":[[2015,8,28]],"date-time":"2015-08-28T16:52:30Z","timestamp":1440780750000},"page":"1903-1913","source":"Crossref","is-referenced-by-count":124,"title":["A Comparative Insight into Amprenavir Resistance of Mutations V32I, G48V, I50V, I54V, and I84V in HIV-1 Protease Based on Thermodynamic Integration and MM-PBSA Methods"],"prefix":"10.1021","volume":"55","author":[{"given":"Jianzhong","family":"Chen","sequence":"first","affiliation":[{"name":"School\rof Science, Shandong Jiaotong University, Jinan 250357 China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xingyu","family":"Wang","sequence":"additional","affiliation":[{"name":"NYU\u2212ECNU\rCenter for Computational Chemistry at NYU Shanghai, Shanghai 200062, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tong","family":"Zhu","sequence":"additional","affiliation":[{"name":"State\rKey Laboratory of Precision Spectroscopy, Institute of Theoretical\rand Computational Science, East China Normal University, Shanghai 200062, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Qinggang","family":"Zhang","sequence":"additional","affiliation":[{"name":"Collage\rof Physics and Electronic Science, Shandong Normal University, Jinan 250014, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"John Z. H.","family":"Zhang","sequence":"additional","affiliation":[{"name":"NYU\u2212ECNU\rCenter for Computational Chemistry at NYU Shanghai, Shanghai 200062, China"},{"name":"State\rKey Laboratory of Precision Spectroscopy, Institute of Theoretical\rand Computational Science, East China Normal University, Shanghai 200062, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2015,9,4]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1038\/337615a0"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1038\/342299a0"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1016\/S0969-2126(99)80172-5"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1016\/S0969-2126(00)00537-2"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1016\/S0140-6736(98)03391-1"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/ja001809e"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2006.08.007"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.biophys.27.1.249"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/ar7001232"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1016\/S0169-409X(99)00027-7"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/ja00108a056"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1111\/j.1742-4658.2010.07771.x"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/jm049560p"},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"26344","DOI":"10.1016\/S0021-9258(18)47199-2","volume":"269","author":"Chen Z.","year":"1994","journal-title":"J. Biol. Chem."},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/jp2074804"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1002\/prot.21808"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/ci4002102"},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"125","DOI":"10.1111\/j.1365-2524.2006.00602.x","volume":"14","author":"Johnson V. A.","year":"2006","journal-title":"Top. HIV Med."},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-009-0553-7"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/bi700822g"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1099\/0022-1317-77-3-419"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.24020"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2006.02.076"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.271.30.17979"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2008.05.062"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1021\/ci900012k"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2009.09.048"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-012-9550-5"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0087520"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1529\/biophysj.104.046110"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1128\/AAC.00574-10"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1093\/jac\/dkg392"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/ct9005322"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0062745"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/jp808182y"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1021\/ct301091z"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmmm.2013.11.027"},{"key":"ref38\/cit38","first-page":"33","author":"Tong C.","year":"2010","journal-title":"Ars Combinatoria"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1063\/1.3089723"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1021\/ct301063k"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0099862"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1002\/chem.200800277"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1021\/jp208953x"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1039\/C2CP23746F"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/jp104508k"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2013.04.049"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1021\/ja102735g"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1002\/prot.21044"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1021\/ja003834q"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.2000.4057"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.251265598"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1063\/1.455539"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1063\/1.466707"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1002\/bip.10270"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1021\/cb300191k"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-009-0452-y"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1021\/ja00063a005"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1002\/prot.20660"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1002\/prot.22102"},{"key":"ref60\/cit60","unstructured":"Case, D. A.; Darden, T. A.; Cheatham, T. E., III; Simmerling, C. L.; Wang, J.; Duke, R. E.; Luo, R.; Walker, R. C.; Zhang, W.; Merz, K. M.; Roberts, S.; Hayik, S.; Roitberg, A.; Seabra, G.; Swails, J.; G\u00f6tz, 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":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1002\/prot.21123"},{"key":"ref62\/cit62","unstructured":"Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, \u00d6.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J.Gaussian 09, revision C.01;Gaussian, Inc.:Wallingford, CT, 2009."},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20035"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1063\/1.445869"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1016\/0021-9991(77)90098-5"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1063\/1.1332996"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1063\/1.464397"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1063\/1.470117"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1016\/S0022-2836(03)00610-7"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21900"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1002\/prot.340110305"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1063\/1.2799191"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1063\/1.1749657"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1038\/srep06872"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1128\/JVI.03486-12"},{"key":"ref76\/cit76","doi-asserted-by":"crossref","first-page":"139","DOI":"10.1002\/9783527630943.ch6","volume-title":"Aspartic Acid Proteases as Therapeutic Targets","author":"Virgil S. C.","year":"2011","edition":"1"},{"key":"ref77\/cit77","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1007\/978-3-642-57092-6_1","volume-title":"Proteases as Targets for Therapy","author":"Redshaw S.","year":"2000","edition":"1"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1021\/ct400341p"},{"key":"ref79\/cit79","doi-asserted-by":"publisher","DOI":"10.1021\/jp8015886"},{"key":"ref80\/cit80","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2014.1003146"},{"key":"ref81\/cit81","doi-asserted-by":"publisher","DOI":"10.1039\/c4cp00099d"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5b00173","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,25]],"date-time":"2023-04-25T10:42:18Z","timestamp":1682419338000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.5b00173"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2015,9,4]]},"references-count":81,"journal-issue":{"issue":"9","published-print":{"date-parts":[[2015,9,28]]}},"alternative-id":["10.1021\/acs.jcim.5b00173"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.5b00173","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2015,9,4]]}}}