Theoretical Study of Adenine to Guanine Transition Assisted by Water and Formic Acid Using Steered Molecular Dynamic Simulations.
SMD simulations
adenine-guanine transition
free energy profiles
genetic mutation
solution reaction mechanisms
Journal
Frontiers in chemistry
ISSN: 2296-2646
Titre abrégé: Front Chem
Pays: Switzerland
ID NLM: 101627988
Informations de publication
Date de publication:
2019
2019
Historique:
received:
27
03
2019
accepted:
20
05
2019
entrez:
29
6
2019
pubmed:
30
6
2019
medline:
30
6
2019
Statut:
epublish
Résumé
The free energy profile of the adenine to guanine transition in the gas and aqueous phases was obtained by applying steered molecular dynamic (SMD) simulations. Three processes were considered to explain the mechanism assisted by water and formic acid molecules. The first process is hydrolytic deamination of adenine, then oxidation of the hypoxanthine previously formed, and finally, the animation from xanthine to guanine. In the gas phase these processes indicate a slow and not spontaneous conversion (Δ
Identifiants
pubmed: 31249828
doi: 10.3389/fchem.2019.00414
pmc: PMC6582222
doi:
Types de publication
Journal Article
Langues
eng
Pagination
414Références
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