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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Analysis of the Electron Spin Density Distribution of the Flavin Semiquinone Isoalloxazine Ring within Model Protein Environments
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Theoretical Analysis of the Electron Spin Density Distribution of the Flavin Semiquinone Isoalloxazine Ring within Model Protein Environments

机译：模型蛋白质环境中黄素半醌异恶嗪环电子自旋密度分布的理论分析

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摘要

Flavin cofactors are essential for the biological function of many electron-transfer proteins. The electron spin density distribution in the semiquinone (radical) state of the flavin ring has been calculated using the B3LYP hybrid functional in combination with the EPR-II basis set. Both the isolated flavin and the flavin surrounded by small molecules that mimic the environment found in flavoproteins have been analyzed. The validity of the results has been checked by comparison with experimental hyperfine coupling parameters previously reported. The effects of the flavin/protein interaction on the flavin spin density distribution have been discussed. A peculiar behavior of the spin density in some atoms of the flavin ring is found that could be relevant in understanding reaction mechanisms in flavoproteins.
机译：黄素辅因子对于许多电子转移蛋白的生物学功能至关重要。黄素环在半醌（自由基）状态下的电子自旋密度分布已使用B3LYP杂合官能团结合EPR-II基础集进行了计算。分离的黄素和被小分子包围的黄素都可以模拟黄素蛋白中的环境。通过与先前报道的实验超精细耦合参数进行比较，检查了结果的有效性。讨论了黄素/蛋白质相互作用对黄素自旋密度分布的影响。发现黄素环某些原子中自旋密度的特殊行为可能与理解黄素蛋白的反应机理有关。

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