Stability and cations coordination of DNA and RNA 14-mer G-quadruplexes: A multiscale computational approach

Bruno Pagano, Cario A. Mattia, Luigi Cavallo, Seiichi Uesugi, Concetta Giancola, Franca Fraternali*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

33 Scopus citations


Molecular dynamics simulations have been used to study the differences between two DNA and RNA 14-mer quadruplexes of analogous sequences. Their structures present a completely different fold: DNA forms a bimolecular quadruplex containing antiparallel strands and diagonal loops; RNA forms an intrastrand parallel quadruplex containing a G-tetrad and an hexad, which dimerizes by hexad stacking. We used a multiscale computational approach combining classical Molecular dynamics simulations and density functional theory calculations to elucidate the difference in stability of the 2-folds and their ability in coordinating cations. The presence of 2′-OH groups in the RNA promotes the formation of a large number of intramolecular hydrogen bonds that account for the difference in fold and stability of the two 14-mers. We observe that the adenines in the RNA quadruplex play a key role in conserving the geometry of the hexad. We predict the cation coordination mode of the two quadruplexes, not yet observed experimentally, and we offer a rationale for the corresponding binding energies involved.

Original languageEnglish (US)
Pages (from-to)12115-12123
Number of pages9
JournalJournal of Physical Chemistry B
Issue number38
StatePublished - Sep 25 2008
Externally publishedYes

ASJC Scopus subject areas

  • Surfaces, Coatings and Films
  • Physical and Theoretical Chemistry
  • Materials Chemistry


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