一种新型超氧化物歧化酶的活性中心量子化学计算

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

借助 Fe- SOD的晶体模型 ,运用 Gaussian94程序包 ,采用 HF下的 Lan L 2 DZ基组对一种新型的超氧化物歧化酶 Ni- SOD的还原型 Ni( ) - SOD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预见 ,Ni-

A quantum chemistry calculation using Gaussian 94 with HF/LanL2DZ basis sets was performed for the active site of the novel Nickel 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 results showed that Nickel containing Superoxide Dismutase had the higher structural stability and activity.