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Stacking with the unnatural DNA base 6-ethynylpyridone

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Author(s)

Douglas J. Gibson, Tanja van Mourik

School/Research organisations

Abstract

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.
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Details

Original languageEnglish
Pages (from-to)7-13
Number of pages7
JournalChemical Physics Letters
Volume668
Early online date8 Dec 2016
DOIs
Publication statusPublished - 16 Jan 2017

    Research areas

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

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