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Interactions of Zn(II) with single and multiple amino acids. Insights from density functional and ab initio calculations

✍ Scribed by Gang Yang; Rongxiu Zhu; Lijun Zhou; Chengbu Liu


Book ID
115558995
Publisher
John Wiley and Sons
Year
2012
Tongue
English
Weight
831 KB
Volume
47
Category
Article
ISSN
1076-5174

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## Abstract Standard density functional theory (DFT) is augmented with a damped empirical dispersion term. The damping function is optimized on a small, well balanced set of 22 van der Waals (vdW) complexes and verified on a validation set of 58 vdW complexes. Both sets contain biologically relevan