Two Sides of Quantum-Based Modeling of Enzyme-Catalyzed Reactions: Mechanistic and Electronic Structure Aspects of the Hydrolysis by Glutamate Carboxypeptidase

We report the results of a computational study of the hydrolysis reaction mechanism of <i>N</i>-acetyl-<span style="font-variant: small-caps;">l</span>-aspartyl-<span style="font-variant: small-caps;">l</span>-glutamate (NAAG) catalyzed by glut...

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Bibliographic Details

Published in:	Molecules
Main Authors:	Alexandra V. Krivitskaya, Maria G. Khrenova, Alexander V. Nemukhin
Format:	Article
Language:	English
Published:	MDPI AG 2021-10-01
Subjects:	reaction mechanism Gibbs energy profiles QM/MM molecular dynamics active site NBO QTAIM
Online Access:	https://www.mdpi.com/1420-3049/26/20/6280