Kan Xingye, Lee Chang Hyeong, Othmer Hans G
School of Mathematics, University of Minnesota, Minneapolis, MN, 55455, USA.
Ulsan National Institute of Science and Technology, Ulsan Metropolitan City, 698-798, South Korea.
J Math Biol. 2016 Nov;73(5):1081-1129. doi: 10.1007/s00285-016-0980-x. Epub 2016 Mar 5.
We consider stochastic descriptions of chemical reaction networks in which there are both fast and slow reactions, and for which the time scales are widely separated. We develop a computational algorithm that produces the generator of the full chemical master equation for arbitrary systems, and show how to obtain a reduced equation that governs the evolution on the slow time scale. This is done by applying a state space decomposition to the full equation that leads to the reduced dynamics in terms of certain projections and the invariant distributions of the fast system. The rates or propensities of the reduced system are shown to be the rates of the slow reactions conditioned on the expectations of fast steps. We also show that the generator of the reduced system is a Markov generator, and we present an efficient stochastic simulation algorithm for the slow time scale dynamics. We illustrate the numerical accuracy of the approximation by simulating several examples. Graph-theoretic techniques are used throughout to describe the structure of the reaction network and the state-space transitions accessible under the dynamics.
我们考虑化学反应网络的随机描述,其中存在快速反应和慢速反应,且时间尺度相差很大。我们开发了一种计算算法,该算法可生成任意系统完整化学主方程的生成器,并展示如何获得一个支配慢时间尺度上演化的简化方程。这是通过对完整方程应用状态空间分解来实现的,该分解根据某些投影和快速系统的不变分布得出简化动力学。简化系统的速率或倾向被证明是基于快速步骤期望条件下的慢速反应速率。我们还表明简化系统的生成器是一个马尔可夫生成器,并为慢时间尺度动力学提出了一种高效的随机模拟算法。我们通过模拟几个例子来说明近似的数值精度。 throughout the text to describe the structure of the reaction network and the state-space transitions accessible under the dynamics. 全文都使用图论技术来描述反应网络的结构以及动力学下可及的状态空间转变。