Title A variational principle for computing nonequilibrium fluxes and potentials in genome-scale biochemical networks.
Year of Publication 2012
Authors R.M.T. Fleming; C.M. Maes; M.A. Saunders; Y. Ye; B.Ø. Palsson
Journal PLoS Comput Biol
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.
PubMed ID 21983269