ON THE PREDICTION OF THE ENANTIOSELECTIVITY OF CANDIDA-RUGOSA LIPASE BY COMPARATIVE MOLECULAR-FIELD ANALYSIS

Comparative molecular field analysis (CoMFA) was used to derive a quan titative substrate model for the enzymatic resolution of norbornanol e sters by the lipase of Candida rugosa. Within these calculations, the steric and electrostatic interactions of both enantiomers and the diff erences in the corresponding two fields were used for the correlation of the substrate structure with the enantioselectivity of the hydrolys is. Different alignments of the molecules were used to improve the mod el.