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Quantum chemical approach to estimating the thermodynamics of metabolic reactions.

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.

SUBMITTER: Jinich A

PROVIDER: S-EPMC5381496 | biostudies-literature | 2014 Nov

REPOSITORIES: biostudies-literature

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Quantum chemical approach to estimating the thermodynamics of metabolic reactions.

Jinich Adrian A Rappoport Dmitrij D Dunn Ian I Sanchez-Lengeling Benjamin B Olivares-Amaya Roberto R Noor Elad E Even Arren Bar AB Aspuru-Guzik Alán A

Scientific reports 20141112

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 r ...[more]

PMID: 25387603

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