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首页> 外文期刊>The Journal of Chemical Physics >SIMULATION OF ACTIVATION FREE ENERGIES IN MOLECULAR SYSTEMS
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SIMULATION OF ACTIVATION FREE ENERGIES IN MOLECULAR SYSTEMS

机译：分子系统中活化自由能的模拟

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A method is presented for determining activation free energies in complex molecular systems. The method relies on knowledge of the minimum energy path and bases the activation free energy calculation on moving along this path from a minimum to a saddle point. Use is made of a local reaction coordinate which describes the advance of the reaction in each segment of the minimum energy path. The activation free energy is formulated as a sum of two terms. The first is due to the change in the local reaction coordinate between the endpoints of each segment of the path. The second is due to the change in direction of the minimum energy path between consecutive segments. Both contributions can be obtained by molecular dynamics simulations with a constraint on the local reaction coordinate. The method is illustrated by applying it to a model potential and to the C7(eq) to C7(ax) transition in the alanine dipeptide. It is found that the term due to the change of direction in the reaction path can make a substantial contribution to the activation free energy. (C) 1996 American Institute of Physics. [References: 49]
机译：提出了一种确定复杂分子系统中活化自由能的方法。该方法依赖于最小能量路径的知识，并且基于沿着该路径从最小点到鞍点的移动来计算激活自由能。利用局部反应坐标，其描述了最小能量路径的每个部分中反应的进行。自由活化能被公式化为两个项的总和。首先是由于路径各段端点之间局部反应坐标的变化。第二个是由于连续段之间的最小能量路径方向的变化。这两种贡献都可以通过在局部反应坐标上受约束的分子动力学模拟获得。通过将其应用于模型电势和丙氨酸二肽中的C7（eq）至C7（ax）跃迁来说明该方法。发现该术语由于反应路径中方向的改变可以对活化自由能做出很大贡献。 （C）1996年美国物理研究所。 [参考：49]

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