Excited-State Properties and Relaxation Pathways of Selenium-Substituted Guanine Nucleobase in Aqueous Solution and DNA Duplex.
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:
25 02 2021
25 02 2021
Historique:
pubmed:
12
2
2021
medline:
15
5
2021
entrez:
11
2
2021
Statut:
ppublish
Résumé
The excited-state properties and relaxation mechanisms after light irradiation of 6-selenoguanine (6SeG) in water and in DNA have been investigated using a quantum mechanics/molecular mechanics (QM/MM) approach with the multistate complete active space second-order perturbation theory (MS-CASPT2) method. In both environments, the S
Identifiants
pubmed: 33570942
doi: 10.1021/acs.jpcb.0c10855
pmc: PMC8023715
doi:
Substances chimiques
Water
059QF0KO0R
Guanine
5Z93L87A1R
DNA
9007-49-2
Selenium
H6241UJ22B
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
1778-1789Références
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