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arXiv 1102.3442cond-mat.stat-mechq-bio.BM
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用Langevin桥生成过渡路径

Generating Transition Paths by Langevin Bridges

Henri Orland

摘要:

我们提出了一种新的随机方法来生成路径条件开始于一个初始状态,并在一个给定的最终状态在一定的时间$t_{f}$结束。这些路径的权重与过阻尼朗之万动力学给出的概率。我们证明了这些路径可以由一个非局部随机微分方程精确生成。在短时间内,我们证明了这个复杂的不可解方程可以简化为一个近似的随机微分方程。对于更长的时间,可以重新加权由该近似方程生成的路径以生成正确的统计数据。在所有情况下,由该方程生成的路径在统计上是独立的,并且提供了过渡路径的代表性样本。在反应在溶剂中发生的情况下(例如蛋白质折叠在水中),可以处理显性溶剂。本文以一维四次振子为例说明了该方法。

英文摘要:

We propose a novel stochastic method to generate paths conditioned to start in an initial state and end in a given final state during a certain time $t_{f}$. These paths are weighted with a probability given by the overdamped Langevin dynamics. We show that these paths can be exactly generated by a non-local stochastic differential equation. In the limit of short times, we show that this complicated non-solvable equation can be simplified into an approximate stochastic differential equation. For longer times, the paths generated by this approximate equation can be reweighted to generate the correct statistics. In all cases, the paths generated by this equation are statistically independent and provide a representative sample of transition paths. In case the reaction takes place in a solvent (e.g. protein folding in water), the explicit solvent can be treated. The method is illustrated on the one-dimensional quartic oscillator.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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