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Article

Towards quantitative computer-aided studies of enzymatic enantioselectivity: the case of Candida antarctica lipase A.

Chembiochem : a European journal of chemical biology - 23 Jan 2012

Frushicheva Maria P, Warshel Arieh

Abstract excerpt

The prospect for consistent computer-aided refinement of stereoselective enzymes is explored by simulating the hydrolysis of enantiomers of an α-substituted ester by wild-type and mutant Candida antarctica lipase A, using several strategies. In particular, we focused on the use of the empirical valence bond (EVB) method in a quantitative screening for enantioselectivity, and evaluate both k(cat) and k(cat)/K(M)...

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Identifiers

PMID: 22190449
DOI: 10.1002/cbic.201100600
PMCID: PMC3414264

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