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 chara cteristics 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 interaction s improve conformational rigidity, thus explaining the lower reactivity and the higher thermostability of enzymes in non-aqueous media. The applicatio n of thermodynamics-based models allows first qualitative predictions on th e selectivity of many reaction types; however, the application of quantum m echanical/molecular mechanical methods is required for the development of q uantitative models of actual reactivity patterns.