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首页> 外文期刊>The Journal of Chemical Physics >Synergistic approach to improve 'alchemical' free energy calculation in rugged energy surface
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Synergistic approach to improve 'alchemical' free energy calculation in rugged energy surface

机译：协同方法改善崎energy的能量表面中的“炼金术”自由能计算

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摘要

The authors present an integrated approach to "alchemical" free energy simulation,which permits efficient calculation of the free energy difference on rugged energy surface.The method is designed to obtain efficient canonical sampling for rapid free energy convergence.The proposal is motivated by the insight that both the exchange efficiency in the presently designed dual-topology alchemical Hamiltonian replica exchange method(HREM),and the confidence of the free energy determination using the overlap histogramming method,depend on the same criterion,viz.,the overlaps of the energy difference histograms between all pairs of neighboring states.Hence,integrating these two techniques can produce a joint solution to the problems of the free energy convergence and conformational sampling in the free energy simulations,in which lambda parameter plays two roles to simultaneously facilitate the conformational sampling and improve the phase space overlap for the free energy determination.Specifically,in contrast with other alchemical HREM based free energy simulation methods,the dual-topology approach can ensure robust conformational sampling.Due to these features(a synergistic solution to the free energy convergence and canonical sampling,and the improvement of the sampling efficiency with the dual-topology treatment),the present approach,as demonstrated in the model studies of the authors,is highly efficient in obtaining accurate free energy differences,especially for the systems with rough energy landscapes.
机译：作者提出了一种用于“炼金术”自由能模拟的集成方法，该方法可以有效地计算崎energy的能级表面上的自由能差。该方法旨在获得有效的规范采样，以实现快速的自由能收敛。当前设计的双拓扑炼金术哈密顿副本交换方法（HREM）的交换效率，以及使用重叠直方图方法确定自由能的置信度，都取决于同一准则，即，能量差的重叠因此，将这两种技术相结合可以为自由能模拟中的自由能收敛和构象采样问题提供联合解决方案，其中lambda参数起着两个作用，同时促进了构象采样和构象采样。改善相空间重叠以测定自由能。从理论上讲，与其他基于炼金HREM的自由能仿真方法相比，双拓扑方法可以确保鲁棒的构象采样。由于这些特征（自由能收敛和规范采样的一种协同解决方案，以及通过作者的模型研究证明，该方法在获取准确的自由能差异方面非常有效，尤其是对于具有粗糙能量格局的系统而言。

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