中文摘要：

调查是否在 Cu 的咪唑的接受质子的能力， Zn-superoxide dismutase (草皮) 被 Zn (II ) 可能调制，在咪唑组的 N3 的质子亲密关系(Ap ) 被密度计算有 B3LYP 的功能的理论(DFT ) 功能。当三 ligands 与 Zn (II ) 连接了时， Zn (II ) 稀释 Ap，这被发现，因为它的撤退电子的效果当三 ligands 与 Zn (II ) 连接了时(二的残余他的和一条毒蛇) 施加相反的效果，由于他们的捐赠电子的能力。这发现建议三 ligands 应该在 Cu 的正常功能起一个作用， Zn 草皮并且应该在未来学习被考虑。

英文摘要：

To investigate whether the proton-accepting ability of imidazole in Cu,Zn-superoxide dismutase （SOD） was possibly modulated by Zn（Ⅱ） or not, the proton affinity （Ap） of N^3 in imidazole group was calculated by density functional theory （DFT） with B3LYP functional. It was found that Zn（Ⅱ） attenuates the Ap, because of its electron-withdrawing effect, while the three ligands connected with Zn（Ⅱ） （residues of two His and one Asp） exert an opposite effect, owing to their electron-donating ability. This finding suggested that the three ligands should play a role in the normal function of Cu,Zn-SOD and should be taken into consideration in the future study.