Computer simulation prediction of the structure and properties of heme center atom Fe replaced by Cd

The structural and Spectral Properties of the complex-Cd formed by replacing the central iron (Fe) atom of heme with cadmium (Cd)atom were studied by computer simulation, the frontier molecular orbital energy levels and the binding energy of the heme-ligands to iron and cadmium atoms are compared. Meanwhile, the iron (Fe) atom of heme replaced by Zinc (Zn) atom is compared. The results show that the complex-Cd could exist stably when the central atom of Heme is replaced by Cd. At the same time, the complex-Cd has obvious infrared spectrum and obvious ultraviolet absorption. Although the heme-ligand bind less to Cd than Zn and Fe, the chemistry stability of complex-Cd is the highest among the three.