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Theoretical Studies of Metal Ion Selectivity. † 2. DFT Calculations of Complexation Energies of Selected Transition Metal Ions (Co 2+ , Ni 2+ , Cu 2+ , Zn 2+ , Cd 2+ , and Hg 2+ ) in Metal-Binding Sites of Metalloproteins

✍ Scribed by Rulíšek, Lubomír; Havlas, Zdeněk

Book ID: 126058716
Publisher: American Chemical Society
Year: 2002
Tongue: English
Weight: 185 KB
Volume: 106
Category: Article
ISSN: 1089-5639
DOI: 10.1021/jp013951n

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## Abstract The structure and energetics of complexes obtained upon interaction between cysteine and Zn^2+^, Cd^2+^, Hg^2+^ and Cu^2+^ cations were studied using quantum chemical density functional theory calculations with the 6–311++G\*\* orbital basis set and relativistic pseudopotentials for the