Theoretical mechanisms of the superoxide radical anion catalyzed by the copper‐zinc superoxide dismutase |
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Authors: | Dezhan Chen Qingli Wang Honghong Zhang Shizhen Mi Juliang Wang Qiang Zeng Guiqiu Zhang |
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Affiliation: | College of Chemistry, Chemical Engineering and Materials Science, Shandong Normal University, Jinan 250014, People's Republic of China |
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Abstract: | The disproportionation of superoxide radical anions catalyzed by copper‐zinc superoxide dismutase was investigated in detail using density functional theory. The structures of each stationary point and the transition states were located so that the reaction pathways were determined. The results indicate that the reactions proceed by two steps both for the oxidized process of superoxide radical anion and the reduced one. The rate for the determining step of the reaction (2) is in very good agreement with the experimental value. The solvation effect on the reaction was also discussed. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010 |
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Keywords: | CuZnSOD density functional calculation superoxide radical anion catalysis mechanism solvation effect |
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