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 glutamate carboxypeptidase II. Analysis of both mechanistic...

Descripció completa

Dades bibliogràfiques

Autors principals:	Alexandra V. Krivitskaya, Maria G. Khrenova, Alexander V. Nemukhin
Format:	Artigo
Idioma:	Inglês
Publicat:	MDPI AG 2021-10-01
Col·lecció:	Molecules
Matèries:	reaction mechanism Gibbs energy profiles QM/MM molecular dynamics active site NBO QTAIM
Accés en línia:	https://www.mdpi.com/1420-3049/26/20/6280
Etiquetes:	Afegir etiqueta Sense etiquetes, Sigues el primer a etiquetar aquest registre!