We introduce a combination of Monte Carlo simulation and thermodynamic integration methods to address a model problem in free energy computations, electron transfer in proteins. The feasibility of this approach is tested using the ferredoxin protein from Clostridium acidurici. The results are compared to numerical solutions of the Poisson‐Boltzmann equation and data from recent molecular dynamics simulations on charge transfer in a protein complex, the NrfHA nitrite reductase of Desulfovibrio vulgaris. Despite the conceptual and computational simplicity of the Monte Carlo approach, the data agree well with those obtained by other methods. A link to experiments is established via the cytochrome subunit of the bacterial photosynthetic reaction center of Rhodopseudomonas viridis.

中文翻译：

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蒙特卡罗模拟和热力学积分应用于蛋白质电荷转移

我们引入了蒙特卡罗模拟和热力学积分方法的组合，以解决自由能计算、蛋白质电子转移中的模型问题。使用来自酸尿梭菌的铁氧还蛋白蛋白测试了该方法的可行性。将结果与 Poisson-Boltzmann 方程的数值解和最近关于蛋白质复合物中电荷转移的分子动力学模拟数据进行比较，即普通脱硫弧菌的 NrfHA 亚硝酸盐还原酶。尽管蒙特卡罗方法在概念和计算上都很简单，但数据与其他方法获得的数据非常吻合。通过绿色红假单胞菌细菌光合反应中心的细胞色素亚基建立与实验的联系。