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arXiv · 1105.1513

A variational principle for computing nonequilibrium fluxes and potentials in genome-scale biochemical networks

Ronan M. T. Fleming·Christopher M. Maes·Michael A. Saunders·Yinyu Ye·Bernhard Ø. Palsson
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Abstract

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.

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Ronan M. T. Fleming, Christopher M. Maes, Michael A. Saunders, Yinyu Ye, Bernhard Ø. Palsson. 2011-09-19. A variational principle for computing nonequilibrium fluxes and potentials in genome-scale biochemical networks. https://arxiv.org/abs/1105.1513

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