IMOMM (Becke3LYP:MM3) calculations are performed on different proposed intermediates in the reaction pathway of biomimetic models of catalase and peroxidase enzymes. These calculations allow the identification of their ground state, structural features and relative energies. The relative energies are shown to depend heavily on the nature of the substrates involved in the reaction, and they are analyzed in detail for the case of the oxidation of alcohol to aldehyde by hydrogen peroxide. All the considered intermediates are found to be within a reasonable energy span. © 2003 Elsevier B.V. All rights reserved.
|Journal||Journal of Molecular Structure: THEOCHEM|
|Publication status||Published - 1 Aug 2003|
- Density functional theory
- Heme complexes
- QM/MM methods