NExT: integration of thermodynamic constraints and metabolomics data into a metabolic network.

Thermodynamic constraints are widely used in metabolic modelling such that calculated flux phenotypes are closer to real cell behavior. If metabolic data is also included in the analysis, a check of the thermodynamic consistency of the data can be realized and subsequently use the metabolic data to further constrain the solution space, giving a more specific representation of the cell metabolism under the studied conditions. Here NExT, a software based on network-embedded thermodynamic analysis, is presented, to integrate thermodynamics constraints and metabolomics data in the estimation of intracellular fluxes. New irreversible reactions can be inferred by calculating the thermodynamically feasible range of metabolite concentrations and Gibbs energy of reactions.