A variational principle for computing nonequilibrium fluxes and potentials in genome-scale biochemical networks
2012
Fleming, R.M.T. | Maes, C.M. | Saunders, M.A. | Ye, Y. | Palsson, B.Ø
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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