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arXiv 1111.1441math.DSphysics.chem-ph
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化学反应网络的动力学等价性和线性共轭性:新结果和方法

Dynamical Equivalence and Linear Conjugacy of Chemical Reaction Networks: New Results and Methods

Matthew D. Johnston, David Siegel, Gábor Szederkényi

摘要:

在本文的第一部分中,我们提出了新的优化为基础的方法计算首选(密集,稀疏,可逆,详细和复杂的平衡)线性共轭反应网络结构的质量作用动力学。所开发的方法是以前发表的动态等效反应网络的结果的扩展,是基于混合整数线性规划。作为相关的理论贡献,我们证明了:(i)在给定化学络合物集合的条件下,稠密线性共轭网络对任何正对角态变换都定义了唯一的超结构;(ii)线性共轭详细平衡网络和复杂平衡网络的存在性不依赖于平衡点的选择.在第二部分的文件中,它表明,确定动态等效实现的网络,结构上是固定的,但参数不也可以被写入和解决作为一个混合整数线性规划问题。几个例子说明所提出的计算方法。

英文摘要:

In the first part of this paper, we propose new optimization-based methods for the computation of preferred (dense, sparse, reversible, detailed and complex balanced) linearly conjugate reaction network structures with mass action dynamics. The developed methods are extensions of previously published results on dynamically equivalent reaction networks and are based on mixed-integer linear programming. As related theoretical contributions we show that (i) dense linearly conjugate networks define a unique super-structure for any positive diagonal state transformation if the set of chemical complexes is given, and (ii) the existence of linearly conjugate detailed balanced and complex balanced networks do not depend on the selection of equilibrium points. In the second part of the paper it is shown that determining dynamically equivalent realizations to a network that is structurally fixed but parametrically not can also be written and solved as a mixed-integer linear programming problem. Several examples illustrate the presented computation methods.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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