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

TitleA variational principle for computing nonequilibrium fluxes and potentials in genome-scale biochemical networks.
Publication TypeJournal Article
Year of Publication2012
AuthorsFleming RMT, Maes CM, Saunders MA, Ye Y, Palsson BØ
JournalJ Theor Biol
Volume292
Pagination71-7
PubMed Date2011-10-11
ISSN1095-8541
KeywordsEntropy, Genome, Humans, Metabolic Networks and Pathways, Models, Biological, Systems Biology, Thermodynamics
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.

Alternate JournalJ. Theor. Biol.
PubMed ID21983269

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