化学反应动力学多尺度模拟的“分区跳跃”方法
A "partitioned leaping" approach for multiscale modeling of chemical reaction dynamics
摘要：
本文提出了一种新的多尺度模拟方法来模拟化学反应网络中的随机性。该方法无缝集成到一个单一的“分区跳跃”算法框架的精确随机和“跳跃”的方法。该技术正确地占随机噪声在显着降低计算成本，只需要定义三个模型无关的参数，特别适合于模拟系统包含广泛不同的物种种群。我们提出了分区跳跃的理论基础，讨论其实际实施的各种选择，并通过示例说明该方法的实用性。
英文摘要：
We present a novel multiscale simulation approach for modeling stochasticity in chemical reaction networks. The approach seamlessly integrates exact-stochastic and "leaping" methodologies into a single "partitioned leaping" algorithmic framework. The technique correctly accounts for stochastic noise at significantly reduced computational cost, requires the definition of only three model-independent parameters and is particularly well-suited for simulating systems containing widely disparate species populations. We present the theoretical foundations of partitioned leaping, discuss various options for its practical implementation and demonstrate the utility of the method via illustrative examples.
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