Ab initio sampling of transition paths by conditioned Langevin dynamics

作者：Delarue Marc^*; Koehl Patrice; Orland Henri

来源：Journal of Chemical Physics, 2017, 147(15): 152703.

DOI：10.1063/1.4985651

We propose a novel stochastic method to generate Brownian paths conditioned to start at an initial point and end at a given final point during a fixed time t(f) under a given potential U(x). These paths are sampled with a probability given by the overdamped Langevin dynamics. We show that these paths can be exactly generated by a local stochastic partial differential equation. This equation cannot be solved in general but we present several approximations that are valid either in the low temperature regime or in the presence of barrier crossing. We show that this method warrants the generation of statistically independent transition paths. It is computationally very efficient. We illustrate the method first on two simple potentials, the two-dimensional Mueller potential and the Mexican hat potential, and then on the multi-dimensional problem of conformational transitions in proteins using the "Mixed Elastic Network Model" as a benchmark. Published by AIP Publishing.

• 出版日期2017-10-21
• 单位北京计算科学研究中心; 中国地震局