Abstract
The interaction of the superoxide radical ion O2– with the active center of Cu,Zn-superoxide dismutase was studied by computer simulation using the ORCA software package version 5.0.2. at the level of density functional theory using the PBE functional. The main characteristics for two processes of electron transfer in the catalytic cycle of deactivation of the radical ion are obtained. The variable factor in the modeling was the presence of the Zn2+ ion in the active site of the enzyme. It has been established that the presence of the Zn2+ ion contributes to a large extent only to the second electron transfer from the Cu+ ion to the protonated form of the radical ion, to the hydroperoxide radical HO2
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