细胞色素<i>c的</i>理论与电化学<i></i>,The Journal of Physical Chemistry B

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细胞色素c的理论与电化学
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2017-05-09 00:00:00 , DOI: 10.1021/acs.jpcb.7b00917
Salman S. Seyedi ₁ , Morteza M. Waskasi ₂ , Dmitry V. Matyushov _{1,

2}

Affiliation

细胞色素c的广泛模拟为了解决蛋白质电子转移的大重组能量（通常由原子模拟报告的结果）与蛋白质电化学产生的小得多的值之间的明显矛盾，人们进行了溶液中的溶液反应。根据有效的重组能量（包括一半的斯托克斯位移（表征电子响应的介质极化））和方差重组能量（表征静电的宽度），通过推导电化学反应的激活势垒来调节两组数据波动）。这种有效的重组能量比构成它的两个组分中的每一个都小得多，并且与电化学测量完全一致。在280至360 K之间的温度范围内进行的计算需要较长的时间，经典的分子动力学模拟以及蛋白质活性位点的量子计算。结果与反应速度的Arrhenius图和细胞色素的循环伏安法一致c固定在自组装单分子膜上。小的有效重组能以及由此产生的小激活障碍是蛋白质电子转移的一般现象，它允许在生物能链内快速进行电子转移。

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Theory and Electrochemistry of Cytochrome c

Extensive simulations of cytochrome c in solution are performed to address the apparent contradiction between large reorganization energies of protein electron transfer typically reported by atomistic simulations and much smaller values produced by protein electrochemistry. The two sets of data are reconciled by deriving the activation barrier for electrochemical reaction in terms of an effective reorganization energy composed of half the Stokes shift (characterizing the medium polarization in response to electron transfer) and the variance reorganization energy (characterizing the breadth of electrostatic fluctuations). This effective reorganization energy is much smaller than each of the two components contributing to it and is fully consistent with electrochemical measurements. Calculations in the range of temperatures between 280 and 360 K combine long, classical molecular dynamics simulations with quantum calculations of the protein active site. The results agree with the Arrhenius plots for the reaction rates and with cyclic voltammetry of cytochrome c immobilized on self-assembled monolayers. Small effective reorganization energy, and the resulting small activation barrier, is a general phenomenology of protein electron transfer allowing fast electron transport within biological energy chains.

更新日期：2017-05-09

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