A variational principle for computing nonequilibrium fluxes and potentials in genome-scale biochemical networks
A variational principle for computing nonequilibrium fluxes and potentials in genome-scale biochemical networks
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DOI：
10.1016/j.jtbi.2011.09.029
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发表时间：
2012-01-07
影响因子：
2
通讯作者：
Palsson, B. O.
中科院分区：
文献类型：
--
作者：
Fleming, R. M. T.;Maes, C. M.;Palsson, B. O.
在能量守恒定律和热力学第二定律都成立的条件下，我们得到了一个关于稳态非平衡生化反应网络的凸优化问题。这为生化网络提出了一种新的变分原理，可以用一种易于计算的方式来实现。我们导出了最优化问题的拉格朗日对偶，并利用强对偶证明了TelLegen定理的生化模拟在最优性下成立。当假定质量作用动力学时，每个最佳通量依赖于一个自由参数，该参数与一个基本动力学参数有关。(C)2011爱思唯尔有限公司。保留所有权利。
We derive a convex optimization problem on a steady-state nonequilibrium network of biochemical reactions, with the property that energy conservation and the second law of thermodynamics both hold at the problem solution. This suggests a new variational principle for biochemical networks that can be implemented in a computationally tractable manner. We derive the Lagrange dual of the optimization problem and use strong duality to demonstrate that a biochemical analogue of Tellegen's theorem holds at optimality. Each optimal flux is dependent on a free parameter that we relate to an elementary kinetic parameter when mass action kinetics is assumed. (C) 2011 Elsevier Ltd. All rights reserved.