{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,26]],"date-time":"2026-03-26T18:23:36Z","timestamp":1774549416810,"version":"3.50.1"},"reference-count":66,"publisher":"American Chemical Society (ACS)","issue":"5","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2011,5,23]]},"DOI":"10.1021\/ci200083f","type":"journal-article","created":{"date-parts":[[2011,4,26]],"date-time":"2011-04-26T16:45:38Z","timestamp":1303836338000},"page":"1074-1082","source":"Crossref","is-referenced-by-count":65,"title":["Inhibitor and Substrate Binding by Angiotensin-Converting Enzyme: Quantum Mechanical\/Molecular Mechanical Molecular Dynamics Studies"],"prefix":"10.1021","volume":"51","author":[{"given":"Xuemei","family":"Wang","sequence":"first","affiliation":[{"name":"Key Laboratory of Green Chemistry & Technology, Ministry of Education, College of Chemistry, Sichuan University, Chengdu, Sichuan 610064, China"}]},{"given":"Shanshan","family":"Wu","sequence":"additional","affiliation":[{"name":"Key Laboratory of Green Chemistry & Technology, Ministry of Education, College of Chemistry, Sichuan University, Chengdu, Sichuan 610064, China"}]},{"given":"Dingguo","family":"Xu","sequence":"additional","affiliation":[{"name":"Key Laboratory of Green Chemistry & Technology, Ministry of Education, College of Chemistry, Sichuan University, Chengdu, Sichuan 610064, China"}]},{"given":"Daiqian","family":"Xie","sequence":"additional","affiliation":[{"name":"Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China"}]},{"given":"Hua","family":"Guo","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, United States"}]}],"member":"316","published-online":{"date-parts":[[2011,4,26]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"295","DOI":"10.1084\/jem.103.3.295","volume":"103","author":"Skeggs L. T. J.","year":"1956","journal-title":"J. Exp. Med."},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"1411","DOI":"10.1161\/01.CIR.97.14.1411","volume":"97","author":"Brown N. J.","year":"1998","journal-title":"Circulation"},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"621","DOI":"10.1038\/nrd873","volume":"1","author":"Zaman M. A.","year":"2002","journal-title":"Nat. Rev. Drug Discovery"},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"441","DOI":"10.1126\/science.191908","volume":"196","author":"Ondetti M. A.","year":"1977","journal-title":"Science"},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"280","DOI":"10.1038\/288280a0","volume":"288","author":"Patchett A.","year":"1980","journal-title":"Nature"},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"551","DOI":"10.1038\/nature01370","volume":"421","author":"Natesh R.","year":"2003","journal-title":"Nature"},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"2677","DOI":"10.1007\/s00018-004-4239-0","volume":"61","author":"Sturrock E. D.","year":"2004","journal-title":"Cell. Mol. Life Sci."},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"9386","DOI":"10.1073\/pnas.85.24.9386","volume":"85","author":"Soubrier F.","year":"1988","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"issue":"2","key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"606","DOI":"10.1016\/S0022-3565(24)29576-8","volume":"297","author":"Junot C.","year":"2001","journal-title":"J. Pharmacol. Exp. Ther."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"7741","DOI":"10.1073\/pnas.86.20.7741","volume":"86","author":"Ehlers M. R. W.","year":"1989","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"8718","DOI":"10.1021\/bi049480n","volume":"43","author":"Natesh R.","year":"2004","journal-title":"Biochemistry"},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"12654","DOI":"10.1021\/bi061146z","volume":"45","author":"Watermeyer J. M.","year":"2006","journal-title":"Biochemistry"},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"964","DOI":"10.1016\/j.jmb.2006.01.048","volume":"357","author":"Corradi H. R.","year":"2006","journal-title":"J. Mol. Biol."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"5473","DOI":"10.1021\/bi700275e","volume":"46","author":"Corradi H. R.","year":"2007","journal-title":"Biochemistry"},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"5942","DOI":"10.1021\/bi8002605","volume":"47","author":"Watermeyer J. M.","year":"2008","journal-title":"Biochemistry"},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"502","DOI":"10.1016\/j.jmb.2010.05.024","volume":"400","author":"Akif M.","year":"2010","journal-title":"J. Mol. Biol."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"110","DOI":"10.1021\/bi00270a016","volume":"22","author":"Bunning P.","year":"1983","journal-title":"Biochemistry"},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"3850","DOI":"10.1021\/bi00285a021","volume":"22","author":"Shapiro R.","year":"1983","journal-title":"Biochemistry"},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"33518","DOI":"10.1074\/jbc.M101495200","volume":"276","author":"Liu X.","year":"2001","journal-title":"J. Biol. Chem."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"993","DOI":"10.1093\/protein\/gzg122","volume":"16","author":"Tzakos A. G.","year":"2003","journal-title":"Protein Eng."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"283","DOI":"10.1146\/annurev.bi.51.070182.001435","volume":"51","author":"Ondetti M. A.","year":"1982","journal-title":"Annu. Rev. Biochem."},{"key":"ref22\/cit22","first-page":"1","volume":"57","author":"Patchett A. A.","year":"1985","journal-title":"Adv. Enzymol. Relat. Areas Mol. Biol."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"5484","DOI":"10.1021\/bi00644a014","volume":"16","author":"Cushman D. W.","year":"1977","journal-title":"Biochemistry"},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"1392","DOI":"10.1021\/jm00186a020","volume":"23","author":"Almquist R. G.","year":"1980","journal-title":"J. Med. Chem."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"4330","DOI":"10.1073\/pnas.96.8.4330","volume":"96","author":"Dive V.","year":"1999","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"148","DOI":"10.1161\/01.RES.0000081593.33848.FC","volume":"93","author":"Georgiadis D.","year":"2003","journal-title":"Circ. Res."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"891","DOI":"10.1038\/nrd1227","volume":"2","author":"Acharya K. R.","year":"2003","journal-title":"Nat. Rev. Drug Discovery"},{"issue":"3","key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"247","DOI":"10.1097\/FJC.0b013e31813c6ca5","volume":"50","author":"Daull P.","year":"2007","journal-title":"J. Cardiovasc. Pharmacol."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"160","DOI":"10.1196\/annals.1352.035","volume":"1056","author":"Redelinghuys P.","year":"2005","journal-title":"Ann. N. Y. Acad. Sci."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"19","DOI":"10.1016\/j.theochem.2008.08.018","volume":"869","author":"Sramko M.","year":"2008","journal-title":"J. Mol. Struct. (Theochem)"},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"162","DOI":"10.1002\/jmr.905","volume":"22","author":"Pina A. S.","year":"2009","journal-title":"J. Mol. Recognit."},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"388","DOI":"10.1021\/ci9005047","volume":"50","author":"Dimitropoulos N.","year":"2010","journal-title":"J. Chem. Inf. Model."},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"8753","DOI":"10.1021\/bi700253q","volume":"46","author":"Papakyriakou A.","year":"2007","journal-title":"Biochemistry"},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"512","DOI":"10.1016\/j.jinorgbio.2009.12.022","volume":"104","author":"Li X.","year":"2010","journal-title":"J. Inorg. Biochem."},{"key":"ref35\/cit35","author":"Wu R.","journal-title":"J. Chem. Theory Comput"},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"8262","DOI":"10.1021\/ja00022a010","volume":"113","author":"Hoops S. C.","year":"1991","journal-title":"J. Am. Chem. Soc."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"227","DOI":"10.1016\/0022-2836(76)90311-9","volume":"103","author":"Warshel A.","year":"1976","journal-title":"J. Mol. Biol."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"700","DOI":"10.1002\/jcc.540110605","volume":"11","author":"Field M. J.","year":"1990","journal-title":"J. Comput. Chem."},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"119","DOI":"10.1002\/9780470125847.ch3","volume-title":"Rev. Comput. Chem.","volume":"7","author":"Gao J.","year":"1996"},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"3586","DOI":"10.1021\/jp973084f","volume":"102","author":"MacKerell A. D.","year":"1998","journal-title":"J. Phys. Chem. B"},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"926","DOI":"10.1063\/1.445869","volume":"79","author":"Jorgensen W. L.","year":"1983","journal-title":"J. Chem. Phys."},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"357","DOI":"10.1002\/(SICI)1521-3951(200001)217:1<357::AID-PSSB357>3.0.CO;2-J","volume":"217","author":"Elstner M.","year":"2000","journal-title":"Phys. Status Solidi"},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"569","DOI":"10.1021\/jp0029109","volume":"105","author":"Cui Q.","year":"2001","journal-title":"J. Phys. Chem. B"},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"6458","DOI":"10.1021\/jp056361o","volume":"110","author":"Riccardi D.","year":"2006","journal-title":"J. Phys. Chem. B"},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"565","DOI":"10.1002\/jcc.10201","volume":"24","author":"Elstner M.","year":"2003","journal-title":"J. Comput. Chem."},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"5703","DOI":"10.1021\/jp070699w","volume":"111","author":"Riccardi D.","year":"2007","journal-title":"J. Phys. Chem. A"},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"2369","DOI":"10.1021\/bi701950j","volume":"47","author":"Riccardi D.","year":"2008","journal-title":"Biochemistry"},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"9780","DOI":"10.1021\/ja9027988","volume":"131","author":"Xu D.","year":"2009","journal-title":"J. Am. Chem. Soc."},{"issue":"28","key":"ref49\/cit49","doi-asserted-by":"crossref","first-page":"9259","DOI":"10.1021\/jp101448j","volume":"114","author":"Wu S. S.","year":"2010","journal-title":"J. Phys. Chem. B"},{"key":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"6679","DOI":"10.1021\/jm0505112","volume":"48","author":"Xu D.","year":"2005","journal-title":"J. Med. Chem."},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"8740","DOI":"10.1074\/jbc.M512517200","volume":"281","author":"Xu D.","year":"2006","journal-title":"J. Biol. Chem."},{"key":"ref52\/cit52","doi-asserted-by":"crossref","first-page":"9986","DOI":"10.1021\/jp073864g","volume":"111","author":"Wang C.","year":"2007","journal-title":"J. Phys. Chem. B"},{"key":"ref53\/cit53","doi-asserted-by":"crossref","first-page":"10814","DOI":"10.1021\/ja072532m","volume":"129","author":"Xu D.","year":"2007","journal-title":"J. Am. Chem. Soc."},{"key":"ref54\/cit54","doi-asserted-by":"crossref","first-page":"5630","DOI":"10.1021\/jp068746s","volume":"111","author":"Xu D.","year":"2007","journal-title":"J. Phys. Chem. A"},{"key":"ref55\/cit55","doi-asserted-by":"crossref","first-page":"17986","DOI":"10.1021\/ja104241g","volume":"132","author":"Wu S.","year":"2010","journal-title":"J. Am. Chem. Soc."},{"key":"ref56\/cit56","doi-asserted-by":"crossref","first-page":"159","DOI":"10.1016\/0022-2836(89)90093-4","volume":"208","author":"Brooks C. L.","year":"1989","journal-title":"J. Mol. Biol."},{"key":"ref57\/cit57","doi-asserted-by":"crossref","first-page":"667","DOI":"10.1002\/jcc.540150702","volume":"15","author":"Steinbach P. J.","year":"1994","journal-title":"J. Comput. Chem."},{"key":"ref58\/cit58","doi-asserted-by":"crossref","first-page":"327","DOI":"10.1016\/0021-9991(77)90098-5","volume":"23","author":"Ryckaert J. P.","year":"1977","journal-title":"J. Comput. Phys."},{"key":"ref59\/cit59","doi-asserted-by":"crossref","first-page":"1300","DOI":"10.1107\/S0108270195016180","volume":"52","author":"Vrielink A.","year":"1996","journal-title":"Acta Crystallogr., Sect. C: Cryst. Struct. Commun."},{"key":"ref60\/cit60","doi-asserted-by":"crossref","first-page":"5730","DOI":"10.1021\/bi00319a011","volume":"23","author":"Hangauer D. G.","year":"1984","journal-title":"Biochemistry"},{"key":"ref61\/cit61","doi-asserted-by":"crossref","first-page":"1837","DOI":"10.1021\/ct7000792","volume":"3","author":"Blumberger J.","year":"2007","journal-title":"J. Chem. Theory Comput."},{"key":"ref62\/cit62","doi-asserted-by":"crossref","first-page":"62","DOI":"10.1021\/ar00158a003","volume":"22","author":"Christianson D. W.","year":"1989","journal-title":"Acc. Chem. Res."},{"key":"ref63\/cit63","doi-asserted-by":"crossref","first-page":"333","DOI":"10.1021\/ar00153a003","volume":"21","author":"Matthews B. W.","year":"1988","journal-title":"Acc. Chem. Res."},{"key":"ref64\/cit64","doi-asserted-by":"crossref","first-page":"5179","DOI":"10.1021\/ja00124a002","volume":"117","author":"Cornell W. D.","year":"1995","journal-title":"J. Am. Chem. Soc."},{"key":"ref65\/cit65","doi-asserted-by":"crossref","first-page":"2375","DOI":"10.1021\/cr950042j","volume":"96","author":"Lipscomb W. M.","year":"1996","journal-title":"Chem. Rev."},{"key":"ref66\/cit66","doi-asserted-by":"crossref","first-page":"65","DOI":"10.1016\/S0014-5793(03)00128-5","volume":"538","author":"Kim H. M.","year":"2003","journal-title":"FEBS Lett."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci200083f","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,3,5]],"date-time":"2025-03-05T08:10:46Z","timestamp":1741162246000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci200083f"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2011,4,26]]},"references-count":66,"journal-issue":{"issue":"5","published-print":{"date-parts":[[2011,5,23]]}},"alternative-id":["10.1021\/ci200083f"],"URL":"https:\/\/doi.org\/10.1021\/ci200083f","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2011,4,26]]}}}