中文摘要：

通过密度泛函理论计算，探讨FeSOD天然酶氧化态、还原态和失活态的活性中心的电子结构，揭示具有较高的结构稳定性和催化超氧阴离子的活性的原因．为FeSOD模拟化合物的分子设计提供了重要的信息．

英文摘要：

The electronic structures of the FeSOD active site in its oxidized, reduced an inactive states were explored by density functional theory, revealing the reason that the active forms is stable and susceptible to accept the electronic on superoxide anion radical to accomplish the physiological function. The result can be in favor of the design of SOD mimics.