Molecular Modeling of the Deamidation Reaction in Solution: A Theoretical-Computational Study.
Journal
The journal of physical chemistry. B
ISSN: 1520-5207
Titre abrégé: J Phys Chem B
Pays: United States
ID NLM: 101157530
Informations de publication
Date de publication:
09 11 2023
09 11 2023
Historique:
medline:
10
11
2023
pubmed:
30
10
2023
entrez:
30
10
2023
Statut:
ppublish
Résumé
In this work, a theoretical-computational method is applied to study the deamidation reaction, a critical post-translational modification in proteins, using a simple model molecule in solution. The method allows one to comprehensively address the environmental effect, thereby enabling one to accurately derive the kinetic rate constants for the three main steps of the deamidation process. The results presented, in rather good agreement with the available experimental data, underline the necessity for a rigorous treatment of environmental factors and a precise kinetic model to correctly assess the overall kinetics of the deamidation reaction.
Identifiants
pubmed: 37903302
doi: 10.1021/acs.jpcb.3c04662
pmc: PMC10641835
doi:
Substances chimiques
Proteins
0
Amides
0
Asparagine
7006-34-0
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
9550-9559Références
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