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首页> 外文期刊>Coordination chemistry reviews >Modeling the spin-dependent properties of open-shell Fe(III)-containing systems: towards a computational description of nitrile hydratase
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Modeling the spin-dependent properties of open-shell Fe(III)-containing systems: towards a computational description of nitrile hydratase

机译：模拟开壳含Fe（III）的系统的自旋相关性质：对腈水合酶的计算描述

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摘要

The role of metalloenzyme structure in modulating transition metal reactivity is often difficult to assess using experimental approaches. For example, the structural features of the protein that underpin the low-spin preference of the non-heme Fe(III) in nitrile hydratase (NHase), and the importance of this spin-state to the catalytic mechanism, are unlikely to be determined solely by site-directed mutagenesis and/or characterization of model Fe(III) complexes. Density functional theory (DFT) calculations represent a method for determining the electronic structure of metal centers in enzymes, investigating the properties of hypothetical intermediates in the reaction mechanism, and probing the importance of specific protein residues in controlling metal chemistry. In particular, DFT methods are becoming widely used for delineating effects associated with the spin-dependent reactivity of transition metal complexes. The application of DFT calculations to the study of open-shell systems is, however, fraught with difficulties in both the technical aspects of performing such calculations and the interpretation of results. So as to illustrate these issues for the non-expert, we provide a brief overview of the theoretical basis, performance and limitations of recent DFT studies on a series of Fe(III) complexes that are models for the unusual non-heme Fe(III) center in NHase.
机译：金属酶结构在调节过渡金属反应性中的作用通常很难用实验方法来评估。例如，不太可能确定支撑腈水合酶（NHase）中非血红素Fe（III）的低旋偏好的蛋白质的结构特征，以及该旋态对催化机理的重要性。仅通过定点诱变和/或表征模型Fe（III）配合物即可。密度泛函理论（DFT）计算代表了一种确定酶中金属中心的电子结构，研究反应机理中假设中间体的性质以及探索特定蛋白质残基在控制金属化学中的重要性的方法。特别地，DFT方法正被广泛用于描绘与过渡金属配合物的自旋依赖性反应性相关的作用。然而，将DFT计算应用于开壳系统的研究在执行此类计算的技术方面和结果解释方面都充满困难。为了向非专家说明这些问题，我们简要概述了最近的DFT研究，这些研究是对一系列Fe（III）配合物的理论基础，性能和局限性，这些配合物是非血红素Fe（III）的模型）放在NHase中。

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