Reference : A variational principle for computing nonequilibrium fluxes and potentials in genome-...
Scientific journals : Article
Life sciences : Biochemistry, biophysics & molecular biology
A variational principle for computing nonequilibrium fluxes and potentials in genome-scale biochemical networks
Fleming, Ronan MT mailto [University of Luxembourg > Luxembourg Centre for Systems Biomedicine (LCSB) >]
Maes, C. M. [> >]
Saunders, M. A. [> >]
Ye, Y. [> >]
Palsson, B. O. [> >]
Journal of Theoretical Biology
[en] constraint-based modeling ; flux balance analysi s ; thermodynamics ; convex optimization ; entropy function
[en] We derive a convex optimization problem on a steady-state no nequilibrium 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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