Contribution of both catalytic constant and Michaelis constant to CALB enantioselectivity: Use of FEP calculations for prediction studies

Journal of Molecular Catalysis B: Enzymatic

Volumn 76, Issue , 2012, Pages 29-36

  Chaput, L ^a,b   Sanejouand, Y H ^b   Balloumi, A ^a   Tran, V ^b   Graber, M ^a  

^a UNIVERSITÉ DE LA ROCHELLE   (France)

^b CNRS   (France)

Author keywords

Candida antarctica lipase B; Enantioselectivity; Enzyme catalysis; Free energy perturbation; Molecular modelling

Indexed keywords

ACTIVATION ENERGY; CANDIDA; ENANTIOMERS; ENANTIOSELECTIVITY; ENZYMES; MOLECULAR MODELING; PERTURBATION TECHNIQUES; SUBSTRATES; YEAST;

APPARENT KINETIC PARAMETERS; CANDIDA ANTARCTICA LIPASE B; ENZYME CATALYSIS; FREE ENERGY PERTURBATION; FREE-ENERGY DIFFERENCE; FREE-ENERGY PERTURBATION METHODS; PHARMACEUTICAL INDUSTRY; TETRAHEDRAL INTERMEDIATES;

FREE ENERGY;

ALCOHOL; BUTANE; LIPASE B; PENTANE;

ACYLATION; ARTICLE; CALCULATION; CANDIDA ANTARCTICA; CATALYSIS; CHEMICAL STRUCTURE; CONTROLLED STUDY; ENANTIOMER; ENANTIOSELECTIVITY; ENERGY; ENZYME ACTIVE SITE; KINETICS; MICHAELIS CONSTANT; NONHUMAN; PREDICTION; PROTEIN INTERACTION;

CANDIDA ANTARCTICA;

EID: 84855464471     PISSN: 13811177     EISSN: 18733158     Source Type: Journal    
DOI: 10.1016/j.molcatb.2011.11.020     Document Type: Article

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