Computational simulation and theoretical comparative study for the complexes of heme-iron and heme-zinc

Abstract

By using computer technology, molecular simulation and analysis of the coordination structure of heme iron and complex formed by the heme ligand and Zn are carried out under the same level of calculation. Studies have found that the ability of heme ligands to capture Fe is significantly stronger than that of Zn. However, the binding energy and the stability of the complex of heme ligand and Zn are stronger than those of the complex of heme ligand and Fe, and at the same concentration, the complex absorbs light in the near-ultraviolet region to a greater degree.