Models of macromolecular chains based on Classical and Quantum Mechanics: comparison with Gaussian models

Joint quantum chemical and polarizable m

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

✍ Tiraboschi, Gilles; Roques, Bernard-Pierre; Gresh, Nohad 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 254 KB 👁 1 views

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 f