Temperature-Dependent Estimation of Gibbs Energies Using an Updated Group-Contribution Method.

ABSTRACT: Reaction-equilibrium constants determine the metabolite concentrations necessary to drive flux through metabolic pathways. Group-contribution methods offer a way to estimate reaction-equilibrium constants at wide coverage across the metabolic network. Here, we present an updated group-contribution method with 1) additional curated thermodynamic data used in fitting and 2) capabilities to calculate equilibrium constants as a function of temperature. We first collected and curated aqueous thermodynamic data, including reaction-equilibrium constants, enthalpies of reaction, Gibbs free energies of formation, enthalpies of formation, entropy changes of formation of compounds, and proton- and metal-ion-binding constants. Next, we formulated the calculation of equilibrium constants as a function

SUBMITTER: Du B 

PROVIDER: S-EPMC6129446 | biostudies-literature | 2018 Jun

REPOSITORIES: biostudies-literature