Role of graphene in scavenging methyl cations: a DFT study.
DFT
DNA methylation
Graphene
Methyl cation
Radical scavenging
Journal
Journal of molecular modeling
ISSN: 0948-5023
Titre abrégé: J Mol Model
Pays: Germany
ID NLM: 9806569
Informations de publication
Date de publication:
30 Aug 2023
30 Aug 2023
Historique:
received:
14
06
2023
accepted:
12
07
2023
medline:
30
8
2023
pubmed:
30
8
2023
entrez:
30
8
2023
Statut:
epublish
Résumé
It is known that methylating agents methylate DNA by transferring a methyl cation (CH The spin polarised density functional theory (DFT) calculations employing PBE functional, ultrasoft pseudopotentials and plane wave basis set having kinetic energy cut-offs of 40 Ry and 400 Ry, respectively, for wave functions and charge densities were carried out to study the adsorption of CH
Identifiants
pubmed: 37646844
doi: 10.1007/s00894-023-05662-w
pii: 10.1007/s00894-023-05662-w
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
299Informations de copyright
© 2023. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.
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