Estimating Metabolic Equilibrium Constants: Progress and Future Challenges
2018
Du, Bin | Zielinski, Daniel C. | Palsson, Bernhard
Reaction equilibrium constants (Keqs) are key parameters that impose thermodynamic constraints on the function of a metabolic network. An important approach for Keq estimation is the group contribution method, which utilizes chemical moiety-based estimates of compound formation energies. In this Opinion, we delineate a number of current challenges with the group contribution method, specifically: (i) problems related to the completeness and quality of data necessary for reliable estimation; and (ii) inadequacies of the method to represent the physical properties of compounds. We then highlight a number of promising approaches to deal with the limitations of group contribution methods. Further advancements should lead to more accurate prediction of equilibrium constants and a better representation of cellular function under biophysical constraints.
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