{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,12]],"date-time":"2026-02-12T09:05:40Z","timestamp":1770887140763,"version":"3.50.1"},"reference-count":85,"publisher":"American Chemical Society (ACS)","issue":"8","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Theory Comput."],"published-print":{"date-parts":[[2010,8,10]]},"DOI":"10.1021\/ct100187c","type":"journal-article","created":{"date-parts":[[2010,7,1]],"date-time":"2010-07-01T12:09:51Z","timestamp":1277986191000},"page":"2424-2433","source":"Crossref","is-referenced-by-count":35,"title":["Atomistic details of the Catalytic Mechanism of Fe(III)\u2212Zn(II) Purple Acid Phosphatase"],"prefix":"10.1021","volume":"6","author":[{"given":"Marta E.","family":"Alberto","sequence":"first","affiliation":[{"name":"Dipartimento di Chimica, Universit\u00e0 della Calabria,Via P. Bucci, cubo 14c, 87036 Arcavacata di Rende (CS), Centro di Calcolo ad Alte Prestazioni per Elaborazioni Parallele e Distribuite\u2212Centro d\u2019Eccellenza MIUR, Italy and REQUIMTE, Departamento de Qu\u00edmica, Faculdade de Ci\u00eancias, Universidade do Porto, Rua do Campo Alegre, 687, 4169-007 Porto, Portugal"}]},{"given":"Tiziana","family":"Marino","sequence":"additional","affiliation":[{"name":"Dipartimento di Chimica, Universit\u00e0 della Calabria,Via P. Bucci, cubo 14c, 87036 Arcavacata di Rende (CS), Centro di Calcolo ad Alte Prestazioni per Elaborazioni Parallele e Distribuite\u2212Centro d\u2019Eccellenza MIUR, Italy and REQUIMTE, Departamento de Qu\u00edmica, Faculdade de Ci\u00eancias, Universidade do Porto, Rua do Campo Alegre, 687, 4169-007 Porto, Portugal"}]},{"given":"Maria J.","family":"Ramos","sequence":"additional","affiliation":[{"name":"Dipartimento di Chimica, Universit\u00e0 della Calabria,Via P. Bucci, cubo 14c, 87036 Arcavacata di Rende (CS), Centro di Calcolo ad Alte Prestazioni per Elaborazioni Parallele e Distribuite\u2212Centro d\u2019Eccellenza MIUR, Italy and REQUIMTE, Departamento de Qu\u00edmica, Faculdade de Ci\u00eancias, Universidade do Porto, Rua do Campo Alegre, 687, 4169-007 Porto, Portugal"}]},{"given":"Nino","family":"Russo","sequence":"additional","affiliation":[{"name":"Dipartimento di Chimica, Universit\u00e0 della Calabria,Via P. Bucci, cubo 14c, 87036 Arcavacata di Rende (CS), Centro di Calcolo ad Alte Prestazioni per Elaborazioni Parallele e Distribuite\u2212Centro d\u2019Eccellenza MIUR, Italy and REQUIMTE, Departamento de Qu\u00edmica, Faculdade de Ci\u00eancias, Universidade do Porto, Rua do Campo Alegre, 687, 4169-007 Porto, Portugal"}]}],"member":"316","published-online":{"date-parts":[[2010,7,1]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"2105","DOI":"10.1002\/(SICI)1099-0682(199912)1999:12<2105::AID-EJIC2105>3.0.CO;2-2","author":"Twitchett M. B.","year":"1999","journal-title":"Eur. J. Inorg. Chem."},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"177","DOI":"10.1007\/3-540-62874-6_12","volume":"89","author":"Klabunde T.","year":"1997","journal-title":"Struct. Bonding (Berlin, Ger.)"},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"575","DOI":"10.1016\/S8756-3282(00)00368-9","volume":"27","author":"Oddie G. W.","year":"2000","journal-title":"Bone"},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"3338","DOI":"10.1021\/cr050318f","volume":"106","author":"Miti\u0107 N.","year":"2006","journal-title":"Chem. Rev."},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"2435","DOI":"10.1021\/cr950043b","volume":"96","author":"Wilcox D. E.","year":"1996","journal-title":"Chem. Rev."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"2024","DOI":"10.1002\/anie.199620241","volume":"35","author":"Str\u00e4ter N.","year":"1996","journal-title":"Angew. Chem., Int. Ed. Engl."},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"2909","DOI":"10.1021\/cr950053c","volume":"96","author":"Dismukes G. C.","year":"1996","journal-title":"Chem. Rev."},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"133","DOI":"10.1146\/annurev.biophys.27.1.133","volume":"27","author":"Barford D.","year":"1998","journal-title":"Annu. Rev. Biophys. Biomol. Struct."},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"1483","DOI":"10.1152\/physrev.2000.80.4.1483","volume":"80","author":"Rusnak F.","year":"2000","journal-title":"Physiol. Rev."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"2313","DOI":"10.1021\/cr000247e","volume":"101","author":"Jackson M. D.","year":"2001","journal-title":"Chem. Rev."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"157","DOI":"10.1016\/S0167-4838(99)00271-X","volume":"1477","author":"Lowther W. T.","year":"2000","journal-title":"Biochim. Biophys. Acta"},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"12192","DOI":"10.1016\/S0021-9258(19)38330-9","volume":"265","author":"Nuttleman P. R.","year":"1990","journal-title":"J. Biol. Chem."},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"59","DOI":"10.1016\/S0021-9258(19)75887-6","volume":"262","author":"Sibille J. C.","year":"1987","journal-title":"J. Biol. Chem."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"128","DOI":"10.1006\/bbrc.2002.6615","volume":"292","author":"Kaija H.","year":"2002","journal-title":"Biochem. Biophys. Res. Commun."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"120","DOI":"10.1016\/j.bbrc.2005.03.133","volume":"331","author":"R\u00e4is\u00e4nen S. R.","year":"2005","journal-title":"Biochem. Biophys. Res. Commun."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"431","DOI":"10.3109\/10408369509084690","volume":"32","author":"Moss D. W.","year":"1995","journal-title":"Crit. Rev. Clin. Lab. Sci."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"103","DOI":"10.1359\/jbmr.2000.15.1.103","volume":"15","author":"Angel N. Z.","year":"2000","journal-title":"J. Bone Miner. Res."},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"3151","DOI":"10.1242\/dev.122.10.3151","volume":"122","author":"Hayman A. R.","year":"1996","journal-title":"Development"},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"14853","DOI":"10.1016\/S0021-9258(17)36541-9","volume":"269","author":"Ek-Rylander B.","year":"1994","journal-title":"J. Biol. Chem."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"154","DOI":"10.1016\/j.abb.2004.01.008","volume":"424","author":"Valizadeh M.","year":"2004","journal-title":"Arch. Biochem. Biophys."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"907","DOI":"10.1104\/pp.114.3.907","volume":"114","author":"Cashikar A. G.","year":"1997","journal-title":"Plant Physiol."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"5330","DOI":"10.1016\/S0021-9258(19)83777-8","volume":"257","author":"Antanaitis B. C.","year":"1982","journal-title":"J. Biol. Chem."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/3-540-50130-4_1","volume":"70","author":"Doi K.","year":"1988","journal-title":"Struct. Bonding (Berlin, Ger.)"},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"183","DOI":"10.1006\/abbi.1999.1407","volume":"370","author":"Schenk G.","year":"1999","journal-title":"Arch. Biochem. Biophys."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"709","DOI":"10.1046\/j.1432-1327.1999.00230.x","volume":"260","author":"Durmus A.","year":"1999","journal-title":"Eur. J. Biochem."},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"8490","DOI":"10.1021\/bi972929a","volume":"37","author":"Merkx M.","year":"1998","journal-title":"Biochemistry"},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"8560","DOI":"10.1016\/S0021-9258(19)43170-0","volume":"248","author":"Chen T. T.","year":"1973","journal-title":"J. Biol. Chem."},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"1493","DOI":"10.1016\/0006-291X(73)91155-8","volume":"54","author":"Campbell H. D.","year":"1973","journal-title":"Biochem. Biophys. Res. Commun."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"615","DOI":"10.1016\/0006-291X(78)90919-1","volume":"82","author":"Campbell H. D.","year":"1978","journal-title":"Biochem. Biophys. Res. Commun."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"5864","DOI":"10.1016\/S0021-9258(19)70710-8","volume":"255","author":"Robinson D. B.","year":"1980","journal-title":"J. Biol. Chem."},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"601","DOI":"10.1042\/bj2610601","volume":"261","author":"Hayman A. R.","year":"1989","journal-title":"Biochem. J."},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"47","DOI":"10.1002\/jbmr.5650040108","volume":"4","author":"Allen S. H.","year":"1989","journal-title":"J. Bone Miner. Res."},{"key":"ref33\/cit33","first-page":"199","volume":"6","author":"Janckila A. J.","year":"1992","journal-title":"Leukemia"},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"61","DOI":"10.1016\/0167-4838(86)90310-9","volume":"869","author":"Beck J. L.","year":"1986","journal-title":"Biochim. Biophys. Acta"},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"419","DOI":"10.1042\/bj20030947","volume":"377","author":"Bozzo G. G.","year":"2004","journal-title":"Biochem. J."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"6278","DOI":"10.1046\/j.1432-1033.2002.03347.x","volume":"269","author":"Bozzo G. G.","year":"2002","journal-title":"Eur. J. Biochem."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"19084","DOI":"10.1074\/jbc.M009778200","volume":"276","author":"Schenk G.","year":"2001","journal-title":"J. Biol. Chem."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"117","DOI":"10.1016\/S0378-1119(00)00186-4","volume":"250","author":"Schenk G.","year":"2000","journal-title":"Gene"},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"3166","DOI":"10.1016\/S0021-9258(18)32844-8","volume":"258","author":"Antanaitis B. C.","year":"1983","journal-title":"J. Biol. Chem."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"3760","DOI":"10.1021\/ja00246a039","volume":"109","author":"Averill B. A.","year":"1987","journal-title":"J. Am. Chem. Soc."},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"11832","DOI":"10.1021\/ja971896j","volume":"119","author":"Yang Y.-S.","year":"1997","journal-title":"J. Am. Chem. Soc."},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"8187","DOI":"10.1021\/bi00247a014","volume":"30","author":"Wang D. L.","year":"1991","journal-title":"Biochemistry"},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"10387","DOI":"10.1021\/bi0490338","volume":"43","author":"Bernhardt P. V.","year":"2004","journal-title":"Biochemistry"},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"357","DOI":"10.1016\/0167-4838(84)90347-9","volume":"791","author":"Beck J. L.","year":"1984","journal-title":"Biochim. Biophys. Acta"},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"11614","DOI":"10.1021\/bi010766r","volume":"40","author":"Funhoff E. G.","year":"2001","journal-title":"Biochemistry"},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"355","DOI":"10.1002\/1439-7633(20010504)2:5<355::AID-CBIC355>3.0.CO;2-Q","volume":"2","author":"Funhoff E. G.","year":"2001","journal-title":"ChemBioChem"},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"11223","DOI":"10.1021\/bi980389r","volume":"37","author":"Merkx M.","year":"1998","journal-title":"Biochemistry"},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"9914","DOI":"10.1021\/bi9904454","volume":"38","author":"Merkx M.","year":"1999","journal-title":"Biochemistry"},{"key":"ref49\/cit49","doi-asserted-by":"crossref","first-page":"9926","DOI":"10.1021\/bi990446w","volume":"38","author":"Pinkse M. W. H.","year":"1999","journal-title":"Biochemistry"},{"key":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"521","DOI":"10.1016\/j.jinorgbio.2004.10.029","volume":"99","author":"Funhoff E. G.","year":"2005","journal-title":"J. Inorg. Biochem."},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"39","DOI":"10.1016\/S0020-1693(00)83354-X","volume":"153","author":"Beck J. L.","year":"1988","journal-title":"Inorg. Chim. Acta"},{"key":"ref52\/cit52","doi-asserted-by":"crossref","first-page":"3317","DOI":"10.1021\/ja00218a061","volume":"110","author":"Beck J. L.","year":"1988","journal-title":"J. Am. Chem. Soc."},{"key":"ref53\/cit53","doi-asserted-by":"crossref","first-page":"13","DOI":"10.1016\/S0020-1693(96)05292-9","volume":"252","author":"Gehring S.","year":"1996","journal-title":"Inorg. Chim. Acta"},{"key":"ref54\/cit54","doi-asserted-by":"crossref","first-page":"593","DOI":"10.1042\/bj3230593","volume":"323","author":"Battistuzzi G.","year":"1997","journal-title":"Biochem. J."},{"key":"ref55\/cit55","doi-asserted-by":"crossref","first-page":"1489","DOI":"10.1126\/science.7770774","volume":"268","author":"Str\u00e4ter N.","year":"1995","journal-title":"Science"},{"key":"ref56\/cit56","doi-asserted-by":"crossref","first-page":"737","DOI":"10.1006\/jmbi.1996.0354","volume":"259","author":"Klabunde T.","year":"1996","journal-title":"J. Mol. Biol."},{"key":"ref57\/cit57","doi-asserted-by":"crossref","first-page":"56","DOI":"10.1016\/0014-5793(95)00536-I","volume":"367","author":"Klabunde T.","year":"1995","journal-title":"FEBS Lett."},{"key":"ref58\/cit58","doi-asserted-by":"crossref","first-page":"2595","DOI":"10.1021\/ja003169l","volume":"124","author":"Smoukov S. K.","year":"2002","journal-title":"J. Am. Chem. Soc."},{"key":"ref59\/cit59","doi-asserted-by":"crossref","first-page":"757","DOI":"10.1016\/S0969-2126(99)80100-2","volume":"7","author":"Guddat L. W.","year":"1999","journal-title":"Structure"},{"key":"ref60\/cit60","doi-asserted-by":"crossref","first-page":"135","DOI":"10.1006\/jmbi.1999.2962","volume":"291","author":"Lindqvist Y.","year":"1999","journal-title":"J. Mol. Biol."},{"key":"ref61\/cit61","doi-asserted-by":"crossref","first-page":"7813","DOI":"10.1021\/bi980150a","volume":"37","author":"Wang X.","year":"1998","journal-title":"Biochemistry"},{"key":"ref62\/cit62","doi-asserted-by":"crossref","first-page":"6683","DOI":"10.1021\/ja9837147","volume":"121","author":"Merkx M.","year":"1999","journal-title":"J. Am. Chem. Soc."},{"key":"ref63\/cit63","doi-asserted-by":"crossref","first-page":"8490","DOI":"10.1021\/bi972929a","volume":"37","author":"Merkx M.","year":"1998","journal-title":"Biochemistry"},{"key":"ref64\/cit64","doi-asserted-by":"crossref","first-page":"5787","DOI":"10.1021\/ic020037f","volume":"41","author":"Twitchett M. B.","year":"2002","journal-title":"Inorg. Chem."},{"key":"ref65\/cit65","doi-asserted-by":"crossref","first-page":"2968","DOI":"10.1111\/j.1742-4658.2005.04686.x","volume":"272","author":"Funhoff E. G.","year":"2005","journal-title":"FEBS J."},{"key":"ref66\/cit66","doi-asserted-by":"crossref","first-page":"38","DOI":"10.1016\/j.abb.2005.05.024","volume":"440","author":"Truong N. T.","year":"2005","journal-title":"Arch. Biochem. Biophys."},{"key":"ref67\/cit67","doi-asserted-by":"crossref","first-page":"6","DOI":"10.1186\/1472-6807-8-6","volume":"8","author":"Schenk G.","year":"2008","journal-title":"BMC Struct. Biol."},{"key":"ref68\/cit68","volume-title":"Gaussian 03","author":"Frisch M. J.","year":"2003"},{"key":"ref69\/cit69","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":"ref70\/cit70","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","volume":"37","author":"Lee C. T.","year":"1988","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"ref71\/cit71","doi-asserted-by":"crossref","first-page":"123","DOI":"10.1007\/BF01114537","volume":"77","author":"Andrae D.","year":"1990","journal-title":"Theor. Chim. Acta"},{"key":"ref72\/cit72","doi-asserted-by":"crossref","first-page":"1995","DOI":"10.1021\/jp9716997","volume":"102","author":"Barone V.","year":"1998","journal-title":"J. Phys. Chem. A"},{"key":"ref73\/cit73","doi-asserted-by":"crossref","first-page":"669","DOI":"10.1002\/jcc.10189","volume":"24","author":"Cossi M.","year":"2003","journal-title":"J. Comput. Chem."},{"key":"ref74\/cit74","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":"ref75\/cit75","doi-asserted-by":"crossref","first-page":"6158","DOI":"10.1063\/1.478522","volume":"110","author":"Adamo C.","year":"1999","journal-title":"J. Chem. Phys."},{"key":"ref76\/cit76","doi-asserted-by":"crossref","first-page":"2715","DOI":"10.1021\/jp049908s","volume":"108","author":"Zhao Y.","year":"2004","journal-title":"J. Phys. Chem. A"},{"key":"ref77\/cit77","doi-asserted-by":"crossref","first-page":"6908","DOI":"10.1021\/jp048147q","volume":"108","author":"Zhao Y.","year":"2004","journal-title":"J. Phys. Chem. A"},{"key":"ref78\/cit78","doi-asserted-by":"crossref","first-page":"273","DOI":"10.1073\/pnas.0407239102","volume":"102","author":"Schenk G.","year":"2005","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ref79\/cit79","doi-asserted-by":"crossref","first-page":"9550","DOI":"10.1021\/ja072647q","volume":"129","author":"Cox R. S.","year":"2007","journal-title":"J. Am. Chem. Soc."},{"key":"ref80\/cit80","doi-asserted-by":"crossref","first-page":"10439","DOI":"10.1021\/jp0734474","volume":"111","author":"Sousa S. F.","year":"2007","journal-title":"J. Phys. Chem. A"},{"key":"ref81\/cit81","doi-asserted-by":"crossref","first-page":"2565","DOI":"10.1002\/jcc.21013","volume":"29","author":"Bras N. F.","year":"2008","journal-title":"J. Comput. Chem."},{"key":"ref82\/cit82","doi-asserted-by":"crossref","first-page":"8026","DOI":"10.1002\/chem.200802252","volume":"15","author":"Leopoldini M.","year":"2009","journal-title":"Chem.\u2014Eur. J."},{"key":"ref83\/cit83","doi-asserted-by":"crossref","first-page":"12015","DOI":"10.1073\/pnas.1534873100","volume":"100","author":"Hur S.","year":"2003","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ref84\/cit84","doi-asserted-by":"crossref","first-page":"15365","DOI":"10.1021\/bi0021030","volume":"39","author":"Voegtli W. C.","year":"2000","journal-title":"Biochemistry"},{"key":"ref85\/cit85","doi-asserted-by":"crossref","first-page":"778","DOI":"10.1007\/s007750100254","volume":"6","author":"Benini S.","year":"2001","journal-title":"J. Biol. Inorg. Chem."}],"container-title":["Journal of Chemical Theory and Computation"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ct100187c","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,3,22]],"date-time":"2023-03-22T17:34:44Z","timestamp":1679506484000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ct100187c"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2010,7,1]]},"references-count":85,"journal-issue":{"issue":"8","published-print":{"date-parts":[[2010,8,10]]}},"alternative-id":["10.1021\/ct100187c"],"URL":"https:\/\/doi.org\/10.1021\/ct100187c","relation":{},"ISSN":["1549-9618","1549-9626"],"issn-type":[{"value":"1549-9618","type":"print"},{"value":"1549-9626","type":"electronic"}],"subject":[],"published":{"date-parts":[[2010,7,1]]}}}