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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Molecular Dynamics Simulation of Proton-Coupled Electron Transfer in Solution
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Molecular Dynamics Simulation of Proton-Coupled Electron Transfer in Solution

机译：溶液中质子耦合电子转移的分子动力学模拟

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摘要

A new approach for the molecular dynamics simulation of proton-coupled electron transfer reactions in solution is presented. The solute is represented by a four-state valence bond model, and the solvent is described by explicit solvent molecules. The nuclear quantum effects of the transfering hydrogen are incorporated with a procedure based on a series of purely classical molecular dynamics simulations. The resulting mixed electronic/vibrational free energy surfaces depend on two solvent reaction coordinates corresponding to electron and proton transfer. This approach is shown to be equivalent to adiabatic mixed quantum/classical molecular dynamics, in which the nuclear quantum effects are included during the simulation, under well-defined, physically reasonable conditions. The results of the application of this approach to a model system are compared to those from a previous study based on a dielectric continuum treatment of the solvent. In addition, specific molecular motions of the solvent associated with proton-coupled electron transfer are identified, and solvent configurations that couple the proton and electron transfer reactions are characterized. This methodology may be implemented using commercial molecular dynamics software packages with little or no modification to the existing programs.
机译：提出了一种求解溶液中质子耦合电子转移反应分子动力学的新方法。溶质用四态价键模型表示，溶剂用明确的溶剂分子表示。转移氢原子的核量子效应与基于一系列纯经典分子动力学模拟的过程结合在一起。产生的混合的电子/振动自由能表面取决于对应于电子和质子转移的两个溶剂反应坐标。该方法被证明等效于绝热混合量子/经典分子动力学，其中在精确定义的，物理上合理的条件下，在模拟过程中包括了核量子效应。将该方法应用于模型系统的结果与先前基于溶剂连续介电处理的研究结果进行了比较。另外，鉴定了与质子偶联的电子转移相关的溶剂的特定分子运动，并且表征了偶联质子和电子转移反应的溶剂构型。该方法可以使用商业分子动力学软件包来实现，而对现有程序的修改很少或没有修改。

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