Study on Computer Simulation Prediction of the Feasibility of Heme Determination of Pb

In order to explore why heme can be used for the determination of lead, the central iron atom (Fe) of heme was replaced with lead atom (Pb). The structural characteristics and spectral characteristics of the molecules before and after the substitution, as well as the binding ability of the heme ligand to the central atom and the stability of the formed complex were compared. The results show that complex-Pb has obvious infrared characteristic spectrum and obvious ultraviolet absorption peak. After Fe in heme is replaced by Pb, the formed complex pb can exist stably, and the binding capacity of heme ligand to Pb is greater than that of Fe atom, and the chemical stability of complex pb is also better than that of heme.