ABSTRACT Predicting behavior of large-scale biochemical networks represents one of the greatest challenges of bioinformatics and computational biology. Computational tools for predicting fluxes in biochemical networks are applied in the fields of integrated and systems biology, bioinformatics, and genomics, and to aid in drug discovery and identification of potential drug targets. Approaches, such as flux balance analysis (FBA), that account for the known stoichiometry of the reaction network while avoiding implementation of detailed reaction kinetics are promising tools for the analysis of large complex networks. Here we introduce energy balance analysis (EBA)-the theory and methodology for enforcing the laws of thermodynamics in such simulations-making the results more physically realistic and revealing greater insight into the regulatory and control mechanisms operating in complex large-scale systems. We show that EBA eliminates thermodynamically infeasible results associated with FBA.
To limit the allowable functional behavior of networks, Energy Balance Analysis integrates additional thermodynamic constraints that describe energy balance and eliminate thermodynamically infeasible optima REF .
Energy balance for analysis of complex metabolic networks
Biophys. J
Biology Medicine