|Title||A variational principle for computing nonequilibrium fluxes and potentials in genome-scale biochemical networks.|
|Publication Type||Journal Article|
|Year of Publication||2012|
|Authors||Fleming RMT, Maes CM, Saunders MA, Ye Y, Palsson BØ|
|Journal||J Theor Biol|
|Keywords||Entropy, Genome, Humans, Metabolic Networks and Pathways, Models, Biological, Systems Biology, Thermodynamics|
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 Journal||J. Theor. Biol.|