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Emma Ahlstrand, Daniel Spångberg, Kersti Hermansson and Ran Friedman Interaction energies between metal ions (Zn2+ and Cd2+) and biologically relevant ligands International Journal of Quantum Chemistry 113

Article first published online: 23 JUL 2013 | DOI: 10.1002/qua.24506

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The interaction between group XII metal ions (Zn2+ and Cd2+) and amino acid residues plays an important role in biology. While Zn is a very common protein metal cofactor, similarly sized Cd is toxic. The interaction energy curves for these two ions and water or functional groups representing amino acid residues is computed using CCSD(T), MP2, and different DFT functionals in order to identify computationally cheaper, yet sufficiently accurate, approaches for modeling these systems.

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