ISSN:
0006-3592
Keywords:
chymotrypsin
;
molecular mechanics
;
continuum electrostatics
;
solvation
;
enzymes
;
enantioselectivity
;
Chemistry
;
Biochemistry and Biotechnology
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Biology
,
Process Engineering, Biotechnology, Nutrition Technology
Notes:
A new molecular-modeling methodology has been applied to explain enzymatic enantioselectivity in water. This methodology, which combines vacuum molecular mechanics and the continuum solvation method, should provide a more realistic view of the solvent-enzyme and solvent-substrate interactions than the heretofore used approaches involving the vacuum molecular mechanics only. The methodology described herein has been validated using the experimental data on α-chymotrypsin's enantioselectivity in the hydrolysis of four chiral substrates. The reasons why the vacuum molecular mechanics, although not taking hydration into account, still in most cases provide a satisfactory approximation of reality are discussed. © 1998 John Wiley & Sons, Inc. Biotechnol Bioeng 57: 741-745, 1998
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
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