{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,26]],"date-time":"2025-10-26T20:35:24Z","timestamp":1761510924834},"reference-count":62,"publisher":"American Chemical Society (ACS)","issue":"8","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Phys. Chem. B"],"published-print":{"date-parts":[[2009,2,26]]},"DOI":"10.1021\/jp808182y","type":"journal-article","created":{"date-parts":[[2009,2,3]],"date-time":"2009-02-03T14:41:44Z","timestamp":1233672104000},"page":"2477-2485","source":"Crossref","is-referenced-by-count":27,"title":["Determination of the Structure Form of the Fourth Ligand of Zinc in Acutolysin A Using Combined Quantum Mechanical and Molecular Mechanical Simulation"],"prefix":"10.1021","volume":"113","author":[{"given":"Emilia L.","family":"Wu","sequence":"first","affiliation":[{"name":"Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, P. R. China 116023, and Department of Chemistry, Digital Technology Center and Minnesota Supercomputing Institute, University of Minnesota, Smith Hall, 207 Pleasant Street SE, Minneapolis, Minnesota 55455"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Kin-Yiu","family":"Wong","sequence":"additional","affiliation":[{"name":"Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, P. R. China 116023, and Department of Chemistry, Digital Technology Center and Minnesota Supercomputing Institute, University of Minnesota, Smith Hall, 207 Pleasant Street SE, Minneapolis, Minnesota 55455"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xin","family":"Zhang","sequence":"additional","affiliation":[{"name":"Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, P. R. China 116023, and Department of Chemistry, Digital Technology Center and Minnesota Supercomputing Institute, University of Minnesota, Smith Hall, 207 Pleasant Street SE, Minneapolis, Minnesota 55455"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Keli","family":"Han","sequence":"additional","affiliation":[{"name":"Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, P. R. China 116023, and Department of Chemistry, Digital Technology Center and Minnesota Supercomputing Institute, University of Minnesota, Smith Hall, 207 Pleasant Street SE, Minneapolis, Minnesota 55455"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jiali","family":"Gao","sequence":"additional","affiliation":[{"name":"Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, P. R. China 116023, and Department of Chemistry, Digital Technology Center and Minnesota Supercomputing Institute, University of Minnesota, Smith Hall, 207 Pleasant Street SE, Minneapolis, Minnesota 55455"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2009,2,3]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"699","DOI":"10.1021\/cr0206263","volume":"104","author":"Parkin G.","year":"2004","journal-title":"Chem. Rev."},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"29","DOI":"10.1007\/3-540-62874-6_8","volume-title":"Metal Sites in Proteins and Models","volume":"89","author":"Auld D. S.","year":"1997"},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"222","DOI":"10.1016\/S1367-5931(98)80064-1","volume":"2","author":"Coleman J. E.","year":"1998","journal-title":"Curr. Opin. Chem. Biol."},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"2375","DOI":"10.1021\/cr950042j","volume":"96","author":"Lipscomb W. N.","year":"1996","journal-title":"Chem. Rev."},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"723","DOI":"10.1042\/bst0310723","volume":"31","author":"Turner A. J.","year":"2003","journal-title":"Biochem. Soc. Trans."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"543","DOI":"10.1021\/ar00034a005","volume":"26","author":"Vallee B. L.","year":"1993","journal-title":"Acc. Chem. Res."},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"6493","DOI":"10.1021\/bi00077a001","volume":"32","author":"Vallee B. L.","year":"1993","journal-title":"Biochemistry"},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"2715","DOI":"10.1073\/pnas.90.7.2715","volume":"90","author":"Vallee B. L.","year":"1993","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"79","DOI":"10.1152\/physrev.1993.73.1.79","volume":"73","author":"Vallee B. L.","year":"1993","journal-title":"Physiol. Rev."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"773","DOI":"10.1021\/cr020467n","volume":"103","author":"Dudev T.","year":"2003","journal-title":"Chem. Rev."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"7279","DOI":"10.1021\/ja9906397","volume":"121","author":"Zhan C. G.","year":"1999","journal-title":"J. Am. Chem. Soc."},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"657","DOI":"10.1006\/jmbi.1998.2110","volume":"283","author":"Gong W. M.","year":"1998","journal-title":"J. Mol. Biol."},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"2273","DOI":"10.1110\/ps.03102403","volume":"12","author":"Watanabe L.","year":"2003","journal-title":"Protein Sci."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"325","DOI":"10.1016\/0163-7258(94)90049-3","volume":"62","author":"Bjarnason J. B.","year":"1994","journal-title":"Pharmacol. Ther."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1080\/10408449991349168","volume":"29","author":"Hati R.","year":"1999","journal-title":"Crit. Rev. Toxicol."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"627","DOI":"10.1016\/0041-0101(96)00017-7","volume":"34","author":"Kamiguti A. S.","year":"1996","journal-title":"Toxicon"},{"key":"ref17\/cit17","first-page":"601","volume-title":"Handbook of toxinology","author":"Ownby C. L.","year":"1990"},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"841","DOI":"10.1016\/S0300-9084(00)01163-9","volume":"82","author":"Gutierrez J. M.","year":"2000","journal-title":"Biochimie"},{"key":"ref19\/cit19","first-page":"425","volume":"32","author":"Liu Q. D.","year":"2000","journal-title":"Acta Biochim. Biophys. Sin."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"997","DOI":"10.1016\/j.toxicon.2005.02.029","volume":"45","author":"Gutierrez J. M.","year":"2005","journal-title":"Toxicon"},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"8447","DOI":"10.1073\/pnas.91.18.8447","volume":"91","author":"Zhang D. C.","year":"1994","journal-title":"Proc. Natl. Acad. Sci U.S.A."},{"key":"ref22\/cit22","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":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"904","DOI":"10.1021\/ar970218z","volume":"32","author":"Monard G.","year":"1999","journal-title":"Acc. Chem. Res."},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"10024","DOI":"10.1021\/ja00051a040","volume":"114","author":"Rappe A. K.","year":"1992","journal-title":"J. Am. Chem. Soc."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"12","DOI":"10.1002\/prot.340230104","volume":"23","author":"Stote R. H.","year":"1995","journal-title":"Proteins\u2212Struct. Funct. Genet."},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"1369","DOI":"10.1021\/ja039093l","volume":"126","author":"Nam K.","year":"2004","journal-title":"J. Am. Chem. Soc."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","volume":"14","author":"Humphrey W.","year":"1996","journal-title":"J. Mol. Graphics"},{"key":"ref28\/cit28","doi-asserted-by":"crossref","unstructured":"Amara, P.; Field, M. J.InComputational Molecular Biology;Leszczynski, J., Ed.Elsevier:Amsterdam,1999; p1.","DOI":"10.1016\/S1380-7323(99)80076-4"},{"key":"ref29\/cit29","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":"ref30\/cit30","unstructured":"Gao, J.InReviews in Computational Chemistry;Lipkowitz, K. B.; Boyd, D. B., Eds.VCH:New York,1995; Vol.7; p119."},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"467","DOI":"10.1146\/annurev.physchem.53.091301.150114","volume":"53","author":"Gao J.","year":"2002","journal-title":"Annu. Rev. Phys. Chem."},{"key":"ref32\/cit32","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":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"386","DOI":"10.1002\/(SICI)1096-987X(199603)17:4<386::AID-JCC1>3.0.CO;2-Q","volume":"17","author":"Freindorf M.","year":"1996","journal-title":"J. Comput. Chem."},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"8","DOI":"10.1021\/bk-1994-0569.ch002","volume-title":"Modeling the Hydrogen Bond","author":"Gao J.","year":"1994"},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"209","DOI":"10.1002\/jcc.540100208","volume":"10","author":"Stewart J. J. P.","year":"1989","journal-title":"J. Comput. Chem."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"11326","DOI":"10.1021\/jp0120312","volume":"105","author":"Alhambra C.","year":"2001","journal-title":"J. Phys. Chem. B"},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"2253","DOI":"10.1021\/ja9831655","volume":"121","author":"Alhambra C.","year":"1999","journal-title":"J. Am. Chem. Soc."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"5826","DOI":"10.1021\/bi00238a003","volume":"30","author":"Bash P. A.","year":"1991","journal-title":"Biochemistry"},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"1532","DOI":"10.1021\/ja026955u","volume":"125","author":"Devi-Kesavan L. S.","year":"2003","journal-title":"J. Am. Chem. Soc."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"454","DOI":"10.1006\/jmbi.1996.0476","volume":"261","author":"Liu H. Y.","year":"1996","journal-title":"J. Mol. Biol."},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"341","DOI":"10.1021\/ar0100226","volume":"35","author":"Truhlar D. G.","year":"2002","journal-title":"Acc. Chem. Res."},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"7022","DOI":"10.1021\/ja710633c","volume":"130","author":"Wu R. B.","year":"2008","journal-title":"J. Am. Chem. Soc."},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"4714","DOI":"10.1021\/jp9809890","volume":"102","author":"Gao J.","year":"1998","journal-title":"J. Phys. Chem. A"},{"key":"ref44\/cit44","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":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"187","DOI":"10.1002\/jcc.540040211","volume":"4","author":"Brooks B. R.","year":"1983","journal-title":"J. Comput. Chem."},{"key":"ref46\/cit46","first-page":"136","volume":"9","author":"Hockney R. W.","year":"1970","journal-title":"Methods Comput. Phys."},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"2384","DOI":"10.1063\/1.439486","volume":"72","author":"Andersen H. C.","year":"1980","journal-title":"J. Chem. Phys."},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"1695","DOI":"10.1103\/PhysRevA.31.1695","volume":"31","author":"Hoover W. G.","year":"1985","journal-title":"Phys. Rev. A"},{"key":"ref49\/cit49","doi-asserted-by":"crossref","first-page":"511","DOI":"10.1063\/1.447334","volume":"81","author":"Nos\u00e9 S.","year":"1984","journal-title":"J. Chem. Phys."},{"key":"ref50\/cit50","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":"ref51\/cit51","volume-title":"Gaussian 03; Revision B.05","author":"Frisch M. J.","year":"2003"},{"key":"ref52\/cit52","doi-asserted-by":"crossref","first-page":"5648","DOI":"10.1063\/1.464913","volume":"98","author":"Becke A. D.","year":"1993","journal-title":"J. Chem. Phys."},{"key":"ref53\/cit53","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","volume":"37","author":"Lee C.","year":"1988","journal-title":"Phys. Rev. B"},{"key":"ref54\/cit54","doi-asserted-by":"crossref","first-page":"11146","DOI":"10.1021\/ja0010296","volume":"122","author":"Dudev T.","year":"2000","journal-title":"J. Am. Chem. Soc."},{"key":"ref55\/cit55","doi-asserted-by":"crossref","first-page":"4446","DOI":"10.1021\/jp004602g","volume":"105","author":"Dudev T.","year":"2001","journal-title":"J. Phys. Chem. B"},{"key":"ref56\/cit56","doi-asserted-by":"crossref","first-page":"3168","DOI":"10.1021\/ja0209722","volume":"125","author":"Dudev T.","year":"2003","journal-title":"J. Am. Chem. Soc."},{"key":"ref57\/cit57","doi-asserted-by":"crossref","first-page":"817","DOI":"10.1021\/ja000439r","volume":"123","author":"Koca J.","year":"2001","journal-title":"J. Am. Chem. Soc."},{"key":"ref58\/cit58","doi-asserted-by":"crossref","first-page":"6189","DOI":"10.1021\/ja034711j","volume":"125","author":"Bergquist C.","year":"2003","journal-title":"J. Am. Chem. Soc."},{"key":"ref59\/cit59","doi-asserted-by":"crossref","first-page":"633","DOI":"10.1016\/0041-0101(81)90101-X","volume":"19","author":"Xu X.","year":"1981","journal-title":"Toxicon"},{"key":"ref60\/cit60","first-page":"163","volume":"29","author":"Zhu X. Y.","year":"1997","journal-title":"Acta Biochim. Biophys. Sin."},{"key":"ref61\/cit61","doi-asserted-by":"crossref","first-page":"2835","DOI":"10.1021\/ja005529a","volume":"123","author":"Zhan C. G.","year":"2001","journal-title":"J. Am. Chem. Soc."},{"key":"ref62\/cit62","doi-asserted-by":"crossref","first-page":"717","DOI":"10.1021\/jp013064k","volume":"106","author":"Zheng F.","year":"2002","journal-title":"J. Phys. Chem. B"}],"container-title":["The Journal of Physical Chemistry B"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/jp808182y","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,3,7]],"date-time":"2023-03-07T23:23:54Z","timestamp":1678231434000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/jp808182y"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2009,2,3]]},"references-count":62,"journal-issue":{"issue":"8","published-print":{"date-parts":[[2009,2,26]]}},"alternative-id":["10.1021\/jp808182y"],"URL":"https:\/\/doi.org\/10.1021\/jp808182y","relation":{},"ISSN":["1520-6106","1520-5207"],"issn-type":[{"value":"1520-6106","type":"print"},{"value":"1520-5207","type":"electronic"}],"subject":[],"published":{"date-parts":[[2009,2,3]]}}}