Estimating Strengths of Individual Hydrogen Bonds in RNA Base Pairs: Toward a Consensus between Different Computational Approaches.
Journal
ACS omega
ISSN: 2470-1343
Titre abrégé: ACS Omega
Pays: United States
ID NLM: 101691658
Informations de publication
Date de publication:
30 Apr 2019
30 Apr 2019
Historique:
received:
31
12
2018
accepted:
12
04
2019
entrez:
29
8
2019
pubmed:
29
8
2019
medline:
29
8
2019
Statut:
epublish
Résumé
Noncoding RNA molecules are composed of a large variety of noncanonical base pairs that shape up their functionally competent folded structures. Each base pair is composed of at least two interbase hydrogen bonds (H-bonds). It is expected that the characteristic geometry and stability of different noncanonical base pairs are determined collectively by the properties of these interbase H-bonds. We have studied the ground-state electronic properties [using density functional theory (DFT) and DFT-D3-based methods] of all the 118 normal base pairs and 36 modified base pairs, belonging to 12 different geometric families (cis and trans of WW, WH, HH, WS, HS, and SS) that occur in a nonredundant set of high-resolution RNA crystal structures. Having addressed some of the limitations of the earlier approaches, we provide here a comprehensive compilation of the average energies of different types of interbase H-bonds (
Identifiants
pubmed: 31459834
doi: 10.1021/acsomega.8b03689
pmc: PMC6648064
doi:
Types de publication
Journal Article
Langues
eng
Pagination
7354-7368Déclaration de conflit d'intérêts
The authors declare no competing financial interest.
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