Studying rare events using forward-flux sampling: Recent breakthroughs and future outlook
Studying rare events using forward-flux sampling: Recent breakthroughs and future outlook
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DOI：
10.1063/1.5127780
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发表时间：
2020-02-14
影响因子：
4.4
通讯作者：
Haji-Akbari, Amir
中科院分区：
文献类型：
--
作者：
Hussain, Sarwar;Haji-Akbari, Amir
罕见事件是在不太可能的波动出现时发生的过程。与它们的名字所暗示的不同，罕见事件在自然界中是相当普遍的，因为生物学和材料科学中许多结构转变的发生都是基于跨越大的自由能垒。探索动力学和揭示系统中可能的屏障穿越的分子机制对于预测和控制其结构和功能特性至关重要。然而，由于它们的激活性质，罕见事件非常难以使用传统的实验和计算技术进行研究。近几十年来，各种各样的专门计算技术——被称为高级采样技术——已经被开发出来，以系统地捕捉与罕见事件相关的不可能波动。从这个角度来看，我们专注于一种称为正向通量采样的技术[Allen et al.， J. Chem.]。物理学报，124,024102(2006)]并概述其最近的方法变体和扩展。我们还详细概述了其在研究各种罕见事件中的应用，并为进一步探索绘制了潜在的途径。由AIP出版社授权出版。
Rare events are processes that occur upon the emergence of unlikely fluctuations. Unlike what their name suggests, rare events are fairly ubiquitous in nature, as the occurrence of many structural transformations in biology and material sciences is predicated upon crossing large free energy barriers. Probing the kinetics and uncovering the molecular mechanisms of possible barrier crossings in a system is critical to predicting and controlling its structural and functional properties. Due to their activated nature, however, rare events are exceptionally difficult to study using conventional experimental and computational techniques. In recent decades, a wide variety of specialized computational techniques-known as advanced sampling techniques-have been developed to systematically capture improbable fluctuations relevant to rare events. In this perspective, we focus on a technique called forward flux sampling [Allen et al., J. Chem. Phys. 124, 024102 (2006)] and overview its recent methodological variants and extensions. We also provide a detailed overview of its application to study a wide variety of rare events and map out potential avenues for further explorations. Published under license by AIP Publishing.