Quantum chemistry reveals thermodynamic principles of redox biochemistry
Fig 2
Quantum chemistry model predicts experimentally measured reduction potential with high accuracy.
Data shown corresponds to reactions where carbonyls are reduced to hydroxycarbons (group G2). (A) Quantum chemical predictions after calibration (linear regression with 2-parameters); S2 Fig shows how the calibration improves accuracy. (B) Prediction using group contribution method as implemented in eQuilibrator [36,37] (see Methods) (10 parameters for the G2 category) (C) Scatter plot of normalized prediction errors (z-scores) of G2 reactions for molecular fingerprints and quantum chemistry. The indolelactate dehydrogenase (EC 1.1.1.110) and the succinate semialdehyde reductase (EC 1.1.1.61) reactions (red points) have potentially erroneous experimental values.