{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,13]],"date-time":"2025-10-13T15:14:00Z","timestamp":1760368440938},"reference-count":21,"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 investigation of the binding energetics of Zn<jats:sup>2+<\/jats:sup> to biologically relevant model ligands has been performed by large basis set restricted Hartree\u2010Fock computations. This list includes neutral and anionic ligands that model the sidechains of the amino acid residues of proteins as well as those involved in binding to the metal during enzymatic activation: water, formaldehyde, formamide, imadazole, methylthiol, and the formate, hydroxyl, methoxy, methylthiolate anions. The decomposition of the intermolecular interaction energy into its components (Coulomb, exchange, polarization, and charge transfer) has been done within the frozen fragment reduced variational space procedure (RVS) developed by Stevens and Fink [W. J. Stevens and W. H. Fink, Chem. Phys. Lett., <jats:bold>139<\/jats:bold>, 15 (1987)]. The use of the RVS procedure was dictated by the very large magnitudes of the second\u2010order interaction energy terms in the divalent cation complexes and the need to obtain polarization and charge\u2010transfer contributions in a variational sense. The behavior of the interaction energy with radial and angular variation of the approach of the metal to the ligand is explored. In addition, the nonadditive behavior of polyligated complexes is studied for water and formate. This will also provide the data for a subsequent fit to a molecular mechanics procedure that considers the second\u2010order interactions. \u00a9 1995 by John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540160704","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:08:43Z","timestamp":1104628123000},"page":"843-855","source":"Crossref","is-referenced-by-count":41,"title":["Mono\u2010 and poly\u2010ligated complexes of Zn<sup>2+<\/sup>: An <i>ab initio<\/i> analysis of the metal\u2013ligand interaction energy"],"prefix":"10.1002","volume":"16","author":[{"given":"Nohad","family":"Gresh","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Walter J.","family":"Stevens","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Morris","family":"Krauss","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2004,9,7]]},"reference":[{"key":"e_1_2_1_2_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.1676210"},{"key":"e_1_2_1_3_2","doi-asserted-by":"crossref","first-page":"325","DOI":"10.1002\/qua.560100211","volume":"10","author":"Kitaura K.","year":"1985","journal-title":"Int. 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