Stacking with the unnatural DNA base 6-ethynylpyridone

Douglas J. Gibson, Tanja van Mourik

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)
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It was previously reported that the incorporation of 6-ethynylpyridone (E) into a DNA duplex (replacing T in a T:A base pair) leads to DNA duplexes that are more stable than the T:A-containing duplexes. DFT calculations at the M06-2X/6-31+G(d) and BLYP-D3/6-31+G(d) levels on various base pairs, stacked bases and stacked base pairs in continuum solvation water suggest that the observed increased stability of E:A-containing duplexes is due to the combined effects of stronger base pairing and enhanced stacking of the E:A base pair.
Original languageEnglish
Pages (from-to)7-13
Number of pages7
JournalChemical Physics Letters
Early online date8 Dec 2016
Publication statusPublished - 16 Jan 2017


  • Unnatural base pair
  • 6-ethynylpyridone
  • Density functional theory
  • Stacking
  • M06-2X
  • BLYP-D3


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