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

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
Main Authors: Alexandra V. Krivitskaya, Maria G. Khrenova, Alexander V. Nemukhin
Format: Article
Language:English
Published: MDPI AG 2021-10-01
Series:Molecules
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

Internet

https://www.mdpi.com/1420-3049/26/20/6280

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