Two Sides of Quantum-Based Modeling of Enzyme-Catalyzed Reactions: Mechanistic and Electronic Structure Aspects of the Hydrolysis by Glutamate Carboxypeptidase.
Gibbs energy profiles
NBO
QM/MM molecular dynamics
QTAIM
active site
glutamate carboxypeptidase
protein structure
reaction mechanism
Journal
Molecules (Basel, Switzerland)
ISSN: 1420-3049
Titre abrégé: Molecules
Pays: Switzerland
ID NLM: 100964009
Informations de publication
Date de publication:
17 Oct 2021
17 Oct 2021
Historique:
received:
17
09
2021
revised:
12
10
2021
accepted:
13
10
2021
entrez:
23
10
2021
pubmed:
24
10
2021
medline:
19
11
2021
Statut:
epublish
Résumé
We report the results of a computational study of the hydrolysis reaction mechanism of
Identifiants
pubmed: 34684866
pii: molecules26206280
doi: 10.3390/molecules26206280
pmc: PMC8538779
pii:
doi:
Substances chimiques
Antigens, Surface
0
Dipeptides
0
isospaglumic acid
1W8M12WXYL
FOLH1 protein, human
EC 3.4.17.21
Glutamate Carboxypeptidase II
EC 3.4.17.21
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Subventions
Organisme : Russian Science Foundation
ID : 18-13-00030
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