On the Prediction of the Enantioselectivity ofCandida rugosaLipase by Comparative Molecular Field Analysis
- 1 January 1994
- journal article
- research article
- Published by Taylor & Francis in Biocatalysis
- Vol. 9 (1-4) , 227-239
- https://doi.org/10.3109/10242429408992122
Abstract
Comparative molecular field analysis (CoMFA) was used to derive a quantitative substrate model for the enzymatic resolution of norbornanol esters by the lipase of Candida rugosa. Within these calculations, the steric and electrostatic interactions of both enantiomers and the differences in the corresponding two fields were used for the correlation of the substrate structure with the enantioselectivity of the hydrolysis. Different alignments of the molecules were used to improve the model.Keywords
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