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随机切换朗之万系统中有效热平衡的数值计算。

Numerical computation of effective thermal equilibria in stochastically switching Langevin systems.

作者信息

Walker Benjamin L, Newhall Katherine A

机构信息

University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, USA.

出版信息

Phys Rev E. 2022 Jun;105(6-1):064113. doi: 10.1103/PhysRevE.105.064113.

Abstract

Stochastically switching force terms appear frequently in models of biological systems under the action of active agents such as proteins. The interaction of switching forces and Brownian motion can create an "effective thermal equilibrium," even though the system does not obey a potential function. In order to extend the field of energy landscape analysis to understand stability and transitions in switching systems, we derive the quasipotential that defines this effective equilibrium for a general overdamped Langevin system with a force switching according to a continuous-time Markov chain process. Combined with the string method for computing most-probable transition paths, we apply our method to an idealized system and show the appearance of previously unreported numerical challenges. We present modifications to the algorithms to overcome these challenges and show validity by demonstrating agreement between our computed quasipotential barrier and asymptotic Monte Carlo transition times in the system.

摘要

在诸如蛋白质等活性因子作用下的生物系统模型中,随机切换力项频繁出现。即使系统不遵循势函数,切换力与布朗运动的相互作用也能产生“有效热平衡”。为了扩展能量景观分析领域以理解切换系统中的稳定性和转变,我们推导了准势,该准势为一个力根据连续时间马尔可夫链过程切换的一般过阻尼朗之万系统定义了这种有效平衡。结合用于计算最可能转变路径的弦方法,我们将我们的方法应用于一个理想化系统,并展示了此前未报道的数值挑战的出现。我们提出了算法修改以克服这些挑战,并通过证明我们计算的准势垒与系统中渐近蒙特卡罗转变时间之间的一致性来展示有效性。

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