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首页> 外文期刊>Journal of chemical theory and computation: JCTC >Inferring Transition Rates of Networks from Populations in Continuous-Time Markov Processes
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Inferring Transition Rates of Networks from Populations in Continuous-Time Markov Processes

机译:从人口在连续时间马尔可夫过程中推断网络的过渡速率

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We are interested inferring rate processes on networks. In particular, given a network's topology, the stationary populations on its nodes, and a few global dynamical observables, can we infer all the transition rates between nodes? We draw inferences using the principle of maximum caliber (maximum path entropy). We have previously derived results for discrete-time Markov processes. Here, we treat continuous-time processes, such as dynamics among metastable states of proteins. The present work leads to a particularly important analytical result: namely, that when the network is constrained only by a mean jump rate, the rate matrix is given by a square-root dependence of the rate, k(ab) proportional to (pi(b)/pi(a))(1/2), on pi(a) and pi(b), the stationary-state populations at nodes a and b. This leads to a fast way to estimate all of the microscopic rates in the system. As an illustration, we show that the method accurately predicts the nonequilibrium transition rates in an in silico gene expression network and transition probabilities among the metastable states of a small peptide at equilibrium. We note also that the method makes sensible predictions for so-called extra-thermodynamic relationships, such as those of Bronsted, Hammond, and others.
机译:我们有兴趣推断网络上的费率过程。尤其是,给定网络的拓扑结构,其节点上的固定种群以及一些全局动态观测值,我们能否推断出节点之间的所有转换率?我们使用最大口径(最大路径熵)原理得出推论。我们先前已经获得了离散时间马尔可夫过程的结果。在这里,我们处理连续时间的过程,例如蛋白质亚稳态之间的动力学。当前的工作导致一个特别重要的分析结果:即,当网络仅受平均跳变速率约束时,速率矩阵由速率的平方根相关性给出,速率k(ab)与(pi( b)/ pi(a))(1/2),在pi(a)和pi(b)上,节点a和b处的稳态种群。这导致了一种估算系统中所有微观速率的快速方法。作为说明,我们表明该方法准确地预测了计算机模拟基因表达网络中的非平衡转变速率以及处于平衡状态的小肽的亚稳态之间的转变概率。我们还注意到,该方法对所谓的超热力学关系做出了明智的预测,例如布朗斯台德,哈蒙德等人。

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