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首页> 外文期刊>The Journal of Chemical Physics >Accurate hybrid stochastic simulation of a system of coupled chemical or biochemical reactions
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Accurate hybrid stochastic simulation of a system of coupled chemical or biochemical reactions

机译:化学或生化反应耦合系统的精确混合随机模拟

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The dynamical solution of a well-mixed,nonlinear stochastic chemical kinetic system,described by the Master equation,may be exactly computed using the stochastic simulation algorithm.However,because the computational cost scales with the number of reaction occurrences,systems with one or more "fast" reactions become costly to simulate.This paper describes a hybrid stochastic method that partitions the system into subsets of fast and slow reactions,approximates the fast reactions as a continuous Markov process,using a chemical Langevin equation,and accurately describes the slow dynamics using the integral form of the "Next Reaction" variant of the stochastic simulation algorithm.The key innovation of this method is its mechanism of efficiently monitoring the occurrences of slow,discrete events while simultaneously simulating the dynamics of a continuous,stochastic or deterministic process.In addition,by introducing an approximation in which multiple slow reactions may occur within a time step of the numerical integration of the chemical Langevin equation,the hybrid stochastic method performs much faster with only a marginal decrease in accuracy.Multiple examples,including a biological pulse generator and a large-scale system benchmark,are simulated using the exact and proposed hybrid methods as well as,for comparison,a previous hybrid stochastic method.Probability distributions of the solutions are compared and the weak errors of the first two moments are computed.In general,these hybrid methods may be applied to the simulation of the dynamics of a system described by stochastic differential,ordinary differential,and Master equations.
机译:可以使用随机模拟算法精确计算由Master方程描述的,混合均匀的非线性随机化学动力学系统的动力学解。但是,由于计算成本随反应发生次数而定,因此系统具有一个或多个本文描述了一种混合随机方法,该方法将系统分为快速反应和慢速反应的子集,使用化学朗文方程将快速反应近似为连续的马尔可夫过程,并准确地描述了慢速动力学。这种方法的主要创新之处在于它的机制,可以有效地监测慢速,离散事件的发生,同时模拟连续,随机或确定性过程的动力学。此外,通过引入一个近似值,其中一个时间点内可能会发生多个慢反应在化学Langevin方程数值积分的步骤中,混合随机方法的执行速度大大提高,而精度仅略有下降。使用精确的模拟方法,提出了许多示例,包括生物脉冲发生器和大型系统基准测试混合方法以及以前的混合随机方法进行比较。比较解决方案的概率分布并计算前两个矩的弱误差。通常,这些混合方法可用于动力学的模拟。用随机微分,常微分和Master方程描述的系统。

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