Molecular dynamics of deoxyhemoglobin complexes with the bis(μ-thiosulfato-S)bis(dinitrosylferrate)(2−) anion

Using the Autodock Vina docking procedure and molecular dynamics simulations in water, the binding sites of the binuclear nitrosyl iron complex [Fe₂(NO)₄(SSO₃)₂]^2– with human deoxyhemoglobin were investigated. According to molecular dynamics simulations, the equilibrium binding positions of the complex are located at two opposite entries to the internal through pore of the protein. The MM-GBSA binding free energies and the force profiles for dissociation of the complex from these sites allow a structural interpretation of the binding of the iron complex to deoxyhemoglobin.