论文标题
通过langevin动力学的颗粒的自由能计算与膜介导的相互作用
Free energy computation of particles with membrane-mediated interactions via Langevin dynamics
论文作者
论文摘要
我们应用了良好的langevin采样概念，以得出一类新的算法，以有效地计算嵌入“快速”膜中的波动颗粒的自由能差，即瞬时可适应变化粒子位置的膜。膜介导的颗粒相互作用的几何势元是在膜中颗粒变异杂交模型的框架中得出的。几何相互作用势梯度的最新显式表示允许采用众所周知的基于梯度的马尔可夫链蒙特卡洛（MCDC）方法，例如基于Langevin的采样。
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.
