Computer simulation of SOD interaction with reactive oxygen species in low-sized membrane cell nanostructures

The energies of quasistationmy states and the activation energy of electron transfer between the active oxygen form O-2(-) and the active center of the antioxidant enzyme Cu, Zn-SOD in a continuous dielectric medium are calculated using the Marcus theory. The calculations were carried out using the CPCM continuum model of the solvent with the B3LYP hybrid density functional in the basis set 6-31G(d,p) of the ORCA software package. The results are obtained for media with a dielectric constant epsilon = 1 (vacuum), epsilon = 3-4 (protein) and epsilon = 81 (water). It was shown that with increasing solvent polarity, electron transfer is hampered by an increase in activation energy and reorganization energy, despite a decrease in the total energy of the complex in the medium.