Joint quantum chemical and polarizable molecular mechanics investigation of formate complexes with penta- and hexahydrated Zn2+: Comparison between energetics of model bidentate, monodentate, and through-water Zn2+ binding modes and evaluation of nonadditivity effects
✍ Scribed by Tiraboschi, Gilles; Roques, Bernard-Pierre; Gresh, Nohad
- Publisher
- John Wiley and Sons
- Year
- 1999
- Tongue
- English
- Weight
- 254 KB
- Volume
- 20
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
In order to gain an understanding of the energetics of 2q Ž polycoordinated Zn binding to the formate anion the end side chain of the . Asp and Glu residues of proteins , we compare three competing binding modes in the presence of five and six water molecules: a, bidentate binding of Zn 2q to both formate oxygens; b, monodentate binding of Zn 2q to one formate oxygen; and c, through-water binding of Zn 2q to formate, in which the cation remains bound to its first-hydration shell waters and interacts with both formate oxygens through three water molecules. We also investigate a complex d, which is similar to c, in which formate is protonated into formic acid and one water molecule is deprotonated. The computations are carried out using the ab initio