{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,26]],"date-time":"2026-09-26T05:44:26Z","timestamp":1790401466838,"version":"4.1.0"},"reference-count":58,"publisher":"Royal Society of Chemistry (RSC)","issue":"31","content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["Phys. Chem. Chem. Phys."],"DOI":"10.1039\/c4cp02363c","type":"journal-article","created":{"date-parts":[[2014,6,25]],"date-time":"2014-06-25T06:04:04Z","timestamp":1403676244000},"page":"16671","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":21,"title":["Insight into the promiscuous activity of human carbonic anhydrase against the cyanic acid substrate from a combined QM and QM\/MM investigation"],"prefix":"10.1039","volume":"16","author":[{"given":"P.","family":"Piazzetta","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"T.","family":"Marino","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"N.","family":"Russo","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2014,7,4]]},"reference":[{"key":"C4CP02363C-(cit1)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2985","DOI":"10.1002\/cber.18940270364","volume":"27","author":"Fischer","year":"1894","journal-title":"Ber. Dtsch. Chem. Ges."},{"key":"C4CP02363C-(cit2)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"R91","DOI":"10.1016\/S1074-5521(99)80033-7","volume":"6","author":"O'Brien","year":"1999","journal-title":"Chem. Biol."},{"key":"C4CP02363C-(cit3)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"3027","DOI":"10.1021\/cr000049n","volume":"101","author":"Penning","year":"2001","journal-title":"Chem. Rev."},{"key":"C4CP02363C-(cit4)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"265","DOI":"10.1016\/S1367-5931(03)00032-2","volume":"7","author":"Copley","year":"2003","journal-title":"Curr. Opin. Chem. Biol."},{"key":"C4CP02363C-(cit5)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"361","DOI":"10.1016\/S0968-0004(03)00135-X","volume":"28","author":"James","year":"2003","journal-title":"Trends Biochem. Sci."},{"key":"C4CP02363C-(cit6)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"498","DOI":"10.1016\/j.cbpa.2006.08.011","volume":"10","author":"Khersonsky","year":"2006","journal-title":"Curr. Opin. Chem. Biol."},{"issue":"17","key":"C4CP02363C-(cit7)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"5760","DOI":"10.1021\/ja069111+","volume":"129","author":"Catrina","year":"2007","journal-title":"J. Am. Chem. Soc."},{"key":"C4CP02363C-(cit8)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"285","DOI":"10.1002\/anie.197702851","volume":"16","author":"Albery","year":"1977","journal-title":"Angew. Chem., Int. Ed. Engl."},{"key":"C4CP02363C-(cit9)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"190","DOI":"10.1002\/1439-7633(20010302)2:3<190::AID-CBIC190>3.0.CO;2-7","volume":"2","author":"Mauksch","year":"2001","journal-title":"ChemBioChem"},{"key":"C4CP02363C-(cit10)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"193","DOI":"10.1007\/s00214-007-0274-x","volume":"118","author":"Miscione","year":"2007","journal-title":"Theor. Chem. Acc."},{"key":"C4CP02363C-(cit11)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"3468","DOI":"10.1039\/c0cp01053g","volume":"13","author":"Amata","year":"2011","journal-title":"Phys. Chem. Chem. Phys."},{"key":"C4CP02363C-(cit12)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"4242","DOI":"10.1021\/ja045546q","volume":"127","author":"Marino","year":"2005","journal-title":"J. Am. Chem. Soc."},{"key":"C4CP02363C-(cit13)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"272","DOI":"10.1021\/ar00092a002","volume":"16","author":"Bertini","year":"1983","journal-title":"Acc. Chem. Res."},{"key":"C4CP02363C-(cit14)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"30","DOI":"10.1021\/ar00145a005","volume":"21","author":"Silverman","year":"1988","journal-title":"Acc. Chem. Res."},{"key":"C4CP02363C-(cit15)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1192","DOI":"10.1016\/0022-2836(92)90531-N","volume":"227","author":"Hakansson","year":"1992","journal-title":"J. Mol. Biol."},{"key":"C4CP02363C-(cit16)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"331","DOI":"10.1021\/ar9501232","volume":"29","author":"Christianson","year":"1996","journal-title":"Acc. Chem. Res."},{"key":"C4CP02363C-(cit17)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"946","DOI":"10.1021\/cr050262p","volume":"108","author":"Krishnamurthy","year":"2008","journal-title":"Chem. Rev."},{"issue":"15","key":"C4CP02363C-(cit18)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2945","DOI":"10.1021\/jp961759t","volume":"101","author":"Garmer","year":"1997","journal-title":"J. Phys. Chem. B"},{"key":"C4CP02363C-(cit19)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"4912","DOI":"10.1021\/ja01045a054","volume":"91","author":"Kaiser","year":"1969","journal-title":"J. Am. Chem. Soc."},{"key":"C4CP02363C-(cit20)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1202","DOI":"10.1021\/bi00843a042","volume":"7","author":"Pocker","year":"1968","journal-title":"Biochemistry"},{"key":"C4CP02363C-(cit21)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1110","DOI":"10.1021\/bi00599a027","volume":"17","author":"Pocker","year":"1978","journal-title":"Biochemistry"},{"key":"C4CP02363C-(cit22)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"10100","DOI":"10.1016\/S0021-9258(18)67496-4","volume":"261","author":"Tu","year":"1986","journal-title":"J. Biol. Chem."},{"key":"C4CP02363C-(cit23)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"18452","DOI":"10.1021\/ja207855c","volume":"133","author":"Lopez","year":"2011","journal-title":"J. Am. Chem. Soc."},{"issue":"5","key":"C4CP02363C-(cit25)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"528","DOI":"10.1007\/s007750050375","volume":"4","author":"Briganti","year":"1999","journal-title":"JBIC, J. Biol. Inorg. Chem."},{"key":"C4CP02363C-(cit26)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"3021","DOI":"10.1021\/bi00849a001","volume":"7","author":"Pocker","year":"1968","journal-title":"Biochemistry"},{"key":"C4CP02363C-(cit27)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"3975","DOI":"10.1021\/ic00045a022","volume":"31","author":"Bertini","year":"1992","journal-title":"Inorg. Chem."},{"key":"C4CP02363C-(cit28)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"203","DOI":"10.1002\/prot.340170209","volume":"17","author":"Peng","year":"1993","journal-title":"Proteins: Struct., Funct., Genet."},{"key":"C4CP02363C-(cit29)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"272","DOI":"10.1002\/(SICI)1097-0134(199702)27:2<272::AID-PROT12>3.0.CO;2-J","volume":"27","author":"Supuran","year":"1997","journal-title":"Proteins: Struct., Funct., Genet."},{"key":"C4CP02363C-(cit30)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"177","DOI":"10.1002\/prot.340150207","volume":"15","author":"Lindahl","year":"1993","journal-title":"Proteins: Struct., Funct., Genet."},{"key":"C4CP02363C-(cit31)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1192","DOI":"10.1016\/0022-2836(92)90531-N","volume":"227","author":"Hakansson","year":"1992","journal-title":"J. Mol. Biol."},{"key":"C4CP02363C-(cit32)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"455","DOI":"10.1002\/jcc.21334","volume":"31","author":"Trott","year":"2010","journal-title":"J. Comput. Chem."},{"key":"C4CP02363C-(cit33)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"4496","DOI":"10.1021\/bi00068a004","volume":"32","author":"Krebs","year":"1993","journal-title":"Biochemistry"},{"key":"C4CP02363C-(cit34)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"227","DOI":"10.1016\/0022-2836(76)90311-9","volume":"103","author":"Warshel","year":"1976","journal-title":"J. Mol. Biol."},{"key":"C4CP02363C-(cit35)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"15418","DOI":"10.1021\/ja305453w","volume":"134","author":"Ke","year":"2012","journal-title":"J. Am. Chem. Soc."},{"key":"C4CP02363C-(cit36)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"286","DOI":"10.1002\/anie.200603293","volume":"46","author":"Mart\u00ed","year":"2007","journal-title":"Angew. Chem., Int. Ed."},{"key":"C4CP02363C-(cit37)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1198","DOI":"10.1002\/anie.200802019","volume":"48","author":"Senn","year":"2009","journal-title":"Angew. Chem., Int. Ed."},{"key":"C4CP02363C-(cit38)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2708","DOI":"10.1021\/bi400215w","volume":"52","author":"van der Kamp","year":"2013","journal-title":"Biochemistry"},{"key":"C4CP02363C-(cit39)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"10024","DOI":"10.1021\/ja00051a040","volume":"114","author":"Rappe","year":"1992","journal-title":"J. Am. Chem. Soc."},{"key":"C4CP02363C-(cit40)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"3488","DOI":"10.1021\/ic402932y","volume":"53","author":"Piazzetta","year":"2014","journal-title":"Inorg. Chem."},{"key":"C4CP02363C-(cit41)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"123","DOI":"10.1007\/BF01114537","volume":"77","author":"Andrae","year":"1990","journal-title":"Theor. Chim. Acta"},{"key":"C4CP02363C-(cit42)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"17824","DOI":"10.1021\/ja207065v","volume":"133","author":"Amata","year":"2011","journal-title":"J. Am. Chem. Soc."},{"issue":"52","key":"C4CP02363C-(cit43)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"22523","DOI":"10.1073\/pnas.1014060108","volume":"107","author":"Liao","year":"2010","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"issue":"6","key":"C4CP02363C-(cit44)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"689","DOI":"10.1021\/ar7001045","volume":"41","author":"Ramos","year":"2008","journal-title":"Acc. Chem. Res."},{"issue":"8","key":"C4CP02363C-(cit45)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2424","DOI":"10.1021\/ct100187c","volume":"6","author":"Alberto","year":"2010","journal-title":"J. Chem. Theory Comput."},{"key":"C4CP02363C-(cit46)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"459","DOI":"10.1021\/cr020625a","volume":"104","author":"Noodleman","year":"2004","journal-title":"Chem. Rev."},{"key":"C4CP02363C-(cit47)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"674","DOI":"10.1007\/s00775-006-0136-3","volume":"11","author":"Noodleman","year":"2006","journal-title":"JBIC, J. Biol. Inorg. Chem."},{"key":"C4CP02363C-(cit48)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1923","DOI":"10.1021\/ja0211104","volume":"125","author":"Torres","year":"2003","journal-title":"J. Am. Chem. Soc."},{"key":"C4CP02363C-(cit49)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"421","DOI":"10.1021\/cr980390w","volume":"100","author":"Siegbahn","year":"2000","journal-title":"Chem. Rev."},{"key":"C4CP02363C-(cit50)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1995","DOI":"10.1021\/jp9716997","volume":"102","author":"Barone","year":"1998","journal-title":"J. Phys. Chem. A"},{"key":"C4CP02363C-(cit51)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"669","DOI":"10.1002\/jcc.10189","volume":"24","author":"Cossi","year":"2003","journal-title":"J. Comput. Chem."},{"key":"C4CP02363C-(cit52)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"5648","DOI":"10.1063\/1.464913","volume":"98","author":"Becke","year":"1993","journal-title":"J. Chem. Phys."},{"key":"C4CP02363C-(cit53)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","volume":"37","author":"Lee","year":"1988","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"C4CP02363C-(cit54)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"6615","DOI":"10.1039\/b810189b","volume":"10","author":"Chai","year":"2008","journal-title":"Phys. Chem. Chem. Phys."},{"key":"C4CP02363C-(cit55)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"84106","DOI":"10.1063\/1.2834918","volume":"128","author":"Chai","year":"2008","journal-title":"J. Chem. Phys."},{"key":"C4CP02363C-(cit56)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"215","DOI":"10.1007\/s00214-007-0310-x","volume":"120","author":"Zhao","year":"2008","journal-title":"Theor. Chem. Acc."},{"key":"C4CP02363C-(cit57a)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1040","DOI":"10.1063\/1.470829","volume":"104","author":"Becke","year":"1996","journal-title":"J. Chem. Phys."},{"key":"C4CP02363C-(cit57b)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"664","DOI":"10.1063\/1.475428","volume":"108","author":"Adamo","year":"1998","journal-title":"J. Chem. Phys."},{"key":"C4CP02363C-(cit57c)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"6908","DOI":"10.1021\/jp048147q","volume":"108","author":"Zhao","year":"2004","journal-title":"J. Phys. Chem. A"}],"container-title":["Physical Chemistry Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/en\/content\/articlepdf\/2014\/CP\/C4CP02363C","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,6,30]],"date-time":"2026-06-30T20:19:07Z","timestamp":1782850747000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.rsc.org\/cp\/article\/16\/31\/16671-16676\/432518"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2014,7,4]]},"references-count":58,"journal-issue":{"issue":"31","published-print":{"date-parts":[[2014]]}},"URL":"https:\/\/doi.org\/10.1039\/c4cp02363c","relation":{},"ISSN":["1463-9076","1463-9084"],"issn-type":[{"value":"1463-9076","type":"print"},{"value":"1463-9084","type":"electronic"}],"subject":[],"published":{"date-parts":[[2014,7,4]]},"assertion":[{"value":"This document is CrossCheck deposited","name":"crosscheck","explanation":{"URL":"http:\/\/www.crossref.org\/crosscheck\/index.html"},"group":{"name":"crosscheck","label":"CROSSCHECK"}},{"value":"Supplementary Information","URL":"http:\/\/dx.doi.org\/10.1039\/C4CP02363C","name":"related_data","group":{"name":"related_data","label":"RELATED DATA"}},{"value":"The PCCP Owner Societies have an exclusive publication licence for this journal","name":"copyright_licence","group":{"name":"copyright_licensing","label":"COPYRIGHT AND LICENSING"}},{"value":"Received 29 May 2014; Accepted 24 June 2014; Advance Article published 4 July 2014; Version of Record published 16 July 2014","order":1,"name":"history","group":{"name":"publication_history","label":"PUBLICATION HISTORY"}}]}}