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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Theory and Electrochemistry of Cytochrome c
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Theory and Electrochemistry of Cytochrome c

机译：细胞色素的理论与电化学

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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 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.
机译：进行溶液中的细胞色素C的广泛模拟，以解决通常通过原子模拟报告的蛋白质电子转移的大重组能量与蛋白质电化学产生的较小值的表观矛盾。通过在由一半的斯托克斯转移组成的有效重组能量（响应于电子转移的介质偏振）和方差重组能量（表征静电宽度的尺寸的介质偏振）的有效重组能量，通过导出电化学反应的激活屏障来协调两套数据波动）。这种有效的重组能量远小于有助于其的两个组分中的每一个，并且与电化学测量完全一致。在280和360k之间的温度范围内的计算结合了长期的经典分子动力学模拟，用蛋白质计算蛋白质，具有反应速率的Arrhenius图，并用细胞色素C固定在自组装单层上的循环伏安法。小的有效重组能量和所得到的小活化屏障，是蛋白质电子传递的一般现象学，允许生物能量链内快速电子传输。

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