最优传输在自由能估计中的应用。
Optimal Transport for Free Energy Estimation.
机构信息
Fondazione Istituto Italiano di Tecnologia, Via Morego 30, Genoa 16163, Italy.
出版信息
J Phys Chem Lett. 2023 Feb 16;14(6):1618-1625. doi: 10.1021/acs.jpclett.2c03523. Epub 2023 Feb 7.
Abstract
Optimal transport theory is a growing field of mathematics, which has recently found many applications. Here we take advantage of optimal transport for computational free energy estimation. We show analytically, and then via simulation, that this approach is effective in terms of optimizing the barriers of an alchemical transformation.
摘要
最优传输理论是数学领域的一个新兴分支，最近在许多领域得到了广泛的应用。在这里，我们利用最优传输理论进行计算自由能估计。我们从理论上进行了分析，然后通过模拟进行了验证，表明这种方法在优化化学转变的势垒方面是有效的。
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