Insights into the structural stability of major groove RNA triplexes by WAXS-guided MD simulations

Yen Lin Chen, Weiwei He, Serdal Kirmizialtin, Lois Pollack

Research output: Contribution to journalArticlepeer-review


RNA triple helices are commonly observed tertiary motifs that are associated with critical biological functions, including signal transduction. Because the recognition of their biological importance is relatively recent, their full range of structural properties has not yet been elucidated. The integration of solution wide-angle X-ray scattering (WAXS) with molecular dynamics (MD) simulations, described here, provides a new way to capture the structures of major-groove RNA triplexes that evade crystallographic characterization. This method yields excellent agreement between measured and computed WAXS profiles and allows for an atomically detailed visualization of these motifs. Using correlation maps, the relationship between well-defined features in the scattering profiles and real space characteristics of RNA molecules is defined, including the subtle conformational variations in the double-stranded RNA upon the incorporation of a third strand by base triples. This readily applicable approach has the potential to provide insight into interactions that stabilize RNA tertiary structure that enables function.

Original languageEnglish (US)
Article number100971
JournalCell Reports Physical Science
Issue number7
StatePublished - Jul 20 2022


  • MD simulations
  • RNA structure
  • RNA triplex
  • WAXS
  • experimentally guided sampling

ASJC Scopus subject areas

  • General Chemistry
  • General Materials Science
  • General Engineering
  • General Energy
  • General Physics and Astronomy


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