含镍超氧化物歧化酶反应活性的原子-键电负性均衡方法预测研究  

Prediction of reactive site in nickel-containing superoxide dismutase in terms of atom-bond electronegativity equalization method

作　　者：管清梅[1] 崔宝秋 李振杰[3] 

机构地区：[1]阜阳师范学院化学化工学院,安徽阜阳236041 [2]锦州师范高等专科学校化学与环境科学系,辽宁锦州121000 [3]阜阳师范学院计算机与信息学院,安徽阜阳236041

出　　处：《阜阳师范学院学报（自然科学版）》2009年第1期1-4,共4页Journal of Fuyang Normal University(Natural Science)

基　　金：高等学校优秀青年人才基金项目(2009SQRZ151ZD);安徽省教育厅自然科学研究项目(KJ2009B107)资助

摘　　要：应用原子-键电负性均衡方法,计算了含镍超氧化物歧化酶活性中心原子的电荷分布和Fukui函数.结果表明,超氧化物歧化酶活性中心与超氧阴离子自由基作用时,金属离子电荷转移约为0.15 e,而配体原子的电荷转移却很小;同时金属离子的Fukui函数大于配位原子的Fukui函数.电荷转移和Fukui函数计算结果表明,金属离子是含镍超氧化物歧化酶活性中心,该预测与量子化学理论计算一致.The charge distribution and Fukui function in Nickel-containing superoxide dismutases were calculated in the method of atom-bond electronegativity equalization. The results show that charge transfers of metal ions range about 0. 15 e, and charge transfers of the coordinated atoms and others are quite small when the active center in the superoxide dismutase catalyzes the superoxide anion radical. Fukui function of a metal ion is bigger than those of the coordinated atoms and others at the active center. The prediction that Ni ions are the active center sites in manganese-containing super- oxide dismutase agrees with both the quantum chemical theoretical computation and the experiments.

关 键 词：原子-键电负性均衡方法 含镍超氧化物歧化酶 电荷分布 Fukui函数 反应活性 

分 类 号：O614.813[理学—无机化学]