Interpretation of cytochrome P450 monooxygenase kinetics by modeling of thermodynamic activity

The thermodynamic activity-based Michaelis constants Kma of poorly water-soluble substrates are calculated from the experimentally determined concentration-based Michaelis constants Kmc and the activity coefficient at infinite dilution γ∞. The evaluation of γ∞ in complex solvent mixtures by molecular dynamics simulations provides a predictive tool for the design of biocatalytic processes.79