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

作　　者：尹宇新[1] 刘晓红[1] 孙云[1] 刘小兰[1] 缪方明[1] 

机构地区：[1]天津师范大学化学与生命科学学院,天津300074

出　　处：《天津师范大学学报（自然科学版）》2002年第4期1-3,共3页Journal of Tianjin Normal University：Natural Science Edition

基　　金：天津市教委重点学科资助项目(990712)

摘　　要：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.

关 键 词：钒 超氧化物歧化酶 V-SOD 活性中心 量化计算 酶活性 分子轨道能 

分 类 号：Q554.6[生物学—生物化学] O641.[理学—物理化学]