{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,8,6]],"date-time":"2025-08-06T13:37:31Z","timestamp":1754487451869},"reference-count":66,"publisher":"Wiley","issue":"7","license":[{"start":{"date-parts":[[2004,9,7]],"date-time":"2004-09-07T00:00:00Z","timestamp":1094515200000},"content-version":"vor","delay-in-days":3356,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[1995,7]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>Detailed investigations are performed of the binding energetics of Zn<jats:sup>2+<\/jats:sup> to a series of neutral and anionic ligands making up the sidechains of amino acid residues of proteins, as well as ligands which can be involved in Zn<jats:sup>2+<\/jats:sup> binding during enzymatic activation: imidazole, formamide, methanethiol, methanethiolate, methoxy, and hydroxy. The computations are performed using the SIBFA molecular mechanics procedure (SMM), which expresses the interaction energy under the form of four separate contributions related to the corresponding <jats:italic>ab initio<\/jats:italic> supermolecular ones: electrostatic, short\u2010range repulsion, polarization, and charge transfer. Recent refinements to this procedure are first exposed. To test the reliability of this procedure in large\u2010scale simulations of inhibitor binding to metalloenzyme cavities, we undertake systematic comparisons of the SMM results with those of recent large basis set <jats:italic>ab initio<\/jats:italic> self\u2010consistent field (SCF) supermolecule computations, in which a decomposition of the total \u0394<jats:italic>E<\/jats:italic> into its four corresponding components is done (N. Gresh, W. Stevens, and M. Krauss, <jats:italic>J. Comp. Chem.<\/jats:italic>, <jats:bold>16<\/jats:bold>, 843, 1995). For each complex, the evolution of each individual SMM energy component as a function of radial and in\u2010 and out\u2010of\u2010plane angular variations of the Zn<jats:sup>2+<\/jats:sup> position reproduces with good accuracy the behavior of the corresponding SCF term. Computations performed subsequently on di\u2010 and oligoligated complexes of Zn<jats:sup>2+<\/jats:sup> show that the SIBFA molecular mechanics (SMM) functionals, <jats:italic>E<\/jats:italic><jats:sub>pol<\/jats:sub> and <jats:italic>E<\/jats:italic><jats:sub>ct<\/jats:sub>, closely account for the nonadditive behaviors of the corresponding second\u2010order energy contributions determined from the <jats:italic>ab initio<\/jats:italic> SCF calculations on these complexes and their nonlinear dependence on the number of ligands. Thus, the total intermolecular interaction energies computed with this procedure reproduce, with good accuracy, the corresponding SCF ones without the need for additional, extraneous terms in the intermolecular potential of polyligated complexes of divalent cations. \u00a9 1995 by John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540160705","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:08:43Z","timestamp":1104628123000},"page":"856-882","source":"Crossref","is-referenced-by-count":118,"title":["Energetics of Zn<sup>2+<\/sup> binding to a series of biologically relevant ligands: A molecular mechanics investigation grounded on <i>ab initio<\/i> self\u2010consistent field supermolecular computations"],"prefix":"10.1002","volume":"16","author":[{"given":"Nohad","family":"Gresh","sequence":"first","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2004,9,7]]},"reference":[{"key":"e_1_2_1_2_2","doi-asserted-by":"publisher","DOI":"10.1021\/ar00153a003"},{"key":"e_1_2_1_3_2","doi-asserted-by":"publisher","DOI":"10.1021\/bi00475a019"},{"key":"e_1_2_1_4_2","doi-asserted-by":"publisher","DOI":"10.1021\/ar00145a005"},{"key":"e_1_2_1_5_2","first-page":"88","volume":"45","author":"Roques B. 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