Abstract
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: 1) problems related to the completeness and quality of data necessary for reliable estimation, and 2) 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.
Original language | English |
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Journal | Trends in Biochemical Sciences |
Volume | 43 |
Issue number | 12 |
Pages (from-to) | 960-969 |
ISSN | 0968-0004 |
DOIs | |
Publication status | Published - 2018 |
Keywords
- Group contribution
- Equilibrium constants
- Metabolism
- Thermodynamics