Solvent selection is a key step process design. An appropriate solvent selection is relevant not only for the dynamic behavior of the enzyme biocatalyst but also for planning the most suitable approach for product recovery (downstream) as well as for substrate solubility and availability which influence the reaction rate.
By performing molecular dynamics simulation of realistic environment it is possible to calculate, by thermodynamic integration or free energy perturbation, the thermodynamic activity of substrate and product molecules in different environments, discriminating between solvent and biocatalysts interactions. Noteworthy, it is possible to simulate a complex mixture with several components. The possibilities to calculate such data with high precision represents a powerful tool for solvent design and selection.