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首页> 外文会议>International Symposium on the Industrial Applications of the Mossbauer effect >Phenomenological simulation and density functional theory prediction of ~(57)Fe Moessbauer parameters: application to magnetically coupled diiron proteins
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Phenomenological simulation and density functional theory prediction of ~(57)Fe Moessbauer parameters: application to magnetically coupled diiron proteins

机译：〜（57）Feessbauer参数的现象仿真和密度函数理论预测：磁耦合Dion蛋白的应用

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The use of phenomenological spin Hamiltonians and of spin density functional theory for the analysis and interpretation of Moessbauer spectra of antifer-romagnetic or ferromagnetic diiron centers is briefly discussed. The spectroscopic parameters of the hydroxylase component of methane monooxygenase (MMOH), an enzyme that catalyzes the conversion of methane to methanol, have been studied. In its reduced diferrous state (MMOH_(Red)) the enzyme displays ~(57)Fe Moessbauer and EPR parameters characteristic of two ferromagnetically coupled high spin ferrous ions. However, Moessbauer spectra recorded for MMOH_(Red) from two different bacteria, Methylococcus capsulatus (Bath) and Methylosinus trichosporium OB3b, display slightly different electric quadrupole splittings (ΔE_Q) in apparent contradiction to their essentially identical active site crystallographic structures and biochemical functions. Herein, the Moessbauer spectral parameters of MMOH_(Red) have been predicted and studied via spin density functional theory. The somewhat different ΔE_Q recorded for the two bacteria have been traced to the relative position of an essentially unbound water molecule within their diiron active sites. It is shown that the presence or absence of the unbound water molecule mainly affects the electric field gradient at only one iron ion of the binuclear active sites.
机译：简要讨论了使用现象学旋转Hamiltonians和Spin密度泛函理论的解剖或铁磁性义龙岛中心的分析和解释的分析和解释。研究了甲烷单氧基酶（MMOH）的羟化酶组分的光谱参数，催化甲烷转化为甲醇的酶。在其降低的恶劣状态下（MMOH_（RED））酶显示〜（57）FE MOESSBAUER和EPR参数的两个铁磁性耦合的高旋瓦铁离子。然而，从两种不同的细菌，甲基球菌胶囊（浴）和甲基骨肉曲孢子OB3B中记录的Moessbauer光谱显示出略微不同的电弧桥分离器（Δe_q），表观矛盾至其基本相同的活性位点晶体形成和生物化学功能。这里，已经预测了MMOH_（红色）的Moessbauer光谱参数，并通过旋转密度泛函理论研究。为两种细菌记录的稍微不同的ΔE_Q已经追踪到其DiOron活性位点内基本上未结合的水分子的相对位置。结果表明，未绑定水分子的存在或不存在主要影响仅核心活性位点的一个铁离子的电场梯度。

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