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A quantum-chemical study of the binding ability of βXaaHisGlyHis towards copper(II) ion

By Żaneta Czyżnikowska and Justyna Brasuń


The present study analyzed binding of Cu2+ to tetrapeptides in water solution at several levels of theoretical approximation. The methods used to study the energetic and structural properties of the complexes in question include semiempirical hamiltonians, density functional theory as well as ab initio approaches including electron correlation effects. In order to shed light on the character of interactions between Cu2+ and peptides, which are expected to be mainly electrostatic in nature, decomposition of interaction energy into physically meaningful components was applied

Topics: Original Paper
Publisher: Springer-Verlag
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Provided by: PubMed Central

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