Quantum Chemical Approach to Estimating the Thermodynamics of Metabolic Reactions
View/ Open
Author
Sanchez-Lengeling, Benjamin
Noor, Elad
Even, Arren Bar
Published Version
https://doi.org/10.1038/srep07022Metadata
Show full item recordCitation
Jinich, Adrian, Dmitrij Rappoport, Ian Dunn, Benjamin Sanchez-Lengeling, Roberto Olivares-Amaya, Elad Noor, Arren Bar Even, and Alán Aspuru-Guzik. 2014. “Quantum Chemical Approach to Estimating the Thermodynamics of Metabolic Reactions.” Sci. Rep. 4 (November 12): 7022. doi:10.1038/srep07022.Abstract
Thermodynamics plays an increasingly important role in modeling and engineering metabolism. We present the first nonempirical computational method for estimating standard Gibbs reaction energies of metabolic reactions based on quantum chemistry, which can help fill in the gaps in the existing thermodynamic data. When applied to a test set of reactions from core metabolism, the quantum chemical approach is comparable in accuracy to group contribution methods for isomerization and group transfer reactions and for reactions not including multiply charged anions. The errors in standard Gibbs reaction energy estimates are correlated with the charges of the participating molecules. The quantum chemical approach is amenable to systematic improvements and holds potential for providing thermodynamic data for all of metabolism.Terms of Use
This article is made available under the terms and conditions applicable to Other Posted Material, as set forth at http://nrs.harvard.edu/urn-3:HUL.InstRepos:dash.current.terms-of-use#LAACitable link to this page
http://nrs.harvard.edu/urn-3:HUL.InstRepos:13481315
Collections
- FAS Scholarly Articles [18304]
Contact administrator regarding this item (to report mistakes or request changes)