Modelling the enantioselectivity of subtilisin in water and organic solvents: insights from molecular dynamics and quantum mechanical/molecular mechanical studies
G. Colombo et al., Modelling the enantioselectivity of subtilisin in water and organic solvents: insights from molecular dynamics and quantum mechanical/molecular mechanical studies, CHEM COMMUN, (7), 2000, pp. 559-560
Through molecular dynamics and quantum mechanical/molecular mechanical calc
ulations we found that differential charge distributions due to the enzyme
and to the different solvents can determine the reactivity of subtilisin in
different media.