Modelling of enzyme properties in organic solvents

In this article we review how molecular modeling techniques can be used
to shed some light on the influence of organic solvents on the molecular
characteristics of proteins and enzymes. Molecular dynamic simulations
on bovine pancreas trypsin inhibitor, chymotrypsin, and subtilisin make
it possible to get a deeper understanding into how increased
intramolecular interactions improve conformational rigidity, thus
explaining the lower reactivity and the higher thermostability of
enzymes in non-aqueous media. The application of thermodynamics-based
models allows first qualitative predictions on the selectivity of many
reaction types; however, the application of quantum mechanical/molecular
mechanical methods is required for the development of quantitative
models of actual reactivity patterns.