Abstract
We report herein a comparison of DFT, Møller-Plesset, and coupled cluster calculations of the proton dissociation energies of imidazole and N-methylacetamide in the presence of the zinc divalent cation. Despite the MP2 calculation showing that the proton dissociation energy of the zinc-bound imidazole was 4 kcal/mol higher than that of the zinc-bound N-methylacetamide, all the higher-level Møller-Plesset, DFT, and coupled-cluster calculations revealed that the proton dissociation energy of the zinc-bound imidazole was 4-10 kcal/mol lower than that of the zinc-bound N-methylacetamide. The results support the reported hypothesis of imidazolate as a zinc ligand in proteins.
Original language | English (US) |
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Pages (from-to) | 271-274 |
Number of pages | 4 |
Journal | Journal of Molecular Structure: THEOCHEM |
Volume | 545 |
Issue number | 1-3 |
DOIs | |
State | Published - Jul 9 2001 |
Keywords
- Coordination chemistry
- Imidazolate
- Imidazole
- Metalloproteins
- Zinc proteins
ASJC Scopus subject areas
- Biochemistry
- Condensed Matter Physics
- Physical and Theoretical Chemistry