用Langevin动力学计算具有膜介导相互作用的粒子的自由能
Free energy computation of particles with membrane-mediated interactions via Langevin dynamics
摘要：
我们应用朗之万采样的成熟概念来推导出一类新的算法，用于有效计算嵌入“快速”膜中的波动粒子的自由能差，即，一种能瞬间适应不同粒子位置的膜。在变分混合模型的框架内，膜介导的粒子相互作用的几何势占膜中的粒子。几何相互作用势的梯度的最近的显式表示允许应用公知的基于梯度的马尔可夫链蒙特卡罗（MCDC）方法，诸如基于Langevin的采样。
英文摘要：
We apply well-established concepts of Langevin sampling to derive a new class of algorithms for the efficient computation of free energy differences of fluctuating particles embedded in a 'fast' membrane, i.e., a membrane that instantaneously adapts to varying particle positions. A geometric potential accounting for membrane-mediated particle interaction is derived in the framework of variational hybrid models for particles in membranes. Recent explicit representations of the gradient of the geometric interaction potential allows to apply well-known gradient based Markov Chain Monte-Carlo (MCDC) methods such as Langevin-based sampling.
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