Modelling the enantioselectivity of subtilisin in water and organic solvents: insights from molecular dynamics and quantum mechanical/molecular mechanical studiesElectronic supplementary information (ESI) available: average charge values for the reactive intermediate of Scheme 1. See http://www.rsc.org/suppdata/cc/a9/a909680i/

Abstract

Through molecular dynamics and quantum mechanical/molecular mechanical calculations we found that differential charge distributions due to the enzyme and to the different solvents can determine the reactivity of subtilisin in different media.