钒模拟超氧化物歧化酶的活性中心计算

The Quantum Chemistry Calculation of the Active Site of a Novel Vanadium-Containing Superoxide Dismutase

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.

A quantum chemistry calculation using Gaussian 94 with HF/LanL2DZ basis sets was performed for the active site of the novel Vanadiumcontaining Superoxide Dismutase depending on the crystal model of Ironcontaining Superoxide Dismutase. The molecular orbital energy, atomic net charges, some frontier molecular orbital components and population(%) are discussed. The result showed that Vanadiumcontaining Superoxide Dismutase had the higher structural stability and activity.