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借助Fe-SOD的晶体结构模型,运用Gaussian94程序包,采用HF下的LanL2DZ基组对钒辅基模拟超氧化物歧化酶的活性中心进行了量子化学计算,由其分子轨道能量,电荷分布和前线轨道的贡献可以理论预测,V-SOD具有较高的结构稳定性和催化超氧阴离子的活性.
Based on the crystal structure model of Fe-SOD, quantum chemical calculations were performed on the active sites of vanadyl subunit simulated superoxide dismutase using the Gaussian94 package and the LanL2DZ basis set under HF. The calculated molecular orbital energy, charge distribution, The contribution of the orbitals can be predicted theoretically, V-SOD has high structural stability and catalytic superoxide anion activity.