Stacking with the unnatural DNA base 6-ethynylpyridone

Douglas J. Gibson, Tanja van Mourik
2017 Chemical Physics Letters  
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:Acontaining 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.
doi:10.1016/j.cplett.2016.12.009 fatcat:4bhbghkcrnaihpvsnm4bd2iviq