lambda-Dynamics: A new approach to free energy calculations
lambda-Dynamics: A new approach to free energy calculations
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DOI：
10.1063/1.472109
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发表时间：
1996-08-08
影响因子：
4.4
通讯作者：
Brooks, CL
中科院分区：
文献类型：
--
作者：
Kong, XJ;Brooks, CL
我们提出了一种新的有效的自由能计算方法。该方法动态地处理与化学坐标中的“进展”相关的传统的Lambda变量，将自由能计算转化为用分子动力学计算Lambda空间中平均力的势.这种扩展的哈密顿形式充分利用了伞形抽样技术和加权直方图分析方法。给出了水化自由能的应用和竞争结合计算的模型。这些计算表明了新的拉姆达动力学方法的稳健性和灵活性。(C)1996年美国物理研究所。
We present a novel and efficient method for performing free energy calculations. Treating the conventional lambda variables associated with the ''progress'' in the chemical coordinates dynamically, our approach transforms free energy calculations into calculating potentials of mean force in the lambda-space with molecular dynamics. This extended Hamiltonian formalism utilizes the full power of umbrella sampling techniques and the weighted histogram analysis method. Applications to free energies of hydration and a model illustrating competitive binding calculations are presented. These calculations demonstrate the robustness and flexibility of the new lambda-dynamics approach. (C) 1996 American Institute of Physics.