Stacking with the unnatural DNA base 6-ethynylpyridone
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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.
Gibson , D J & van Mourik , T 2017 , ' Stacking with the unnatural DNA base 6-ethynylpyridone ' Chemical Physics Letters , vol 668 , pp. 7-13 . DOI: 10.1016/j.cplett.2016.12.009
Chemical Physics Letters
© 2016 Elsevier B.V. All rights reserved. This work has been made available online in accordance with the publisher’s policies. This is the author created, accepted version manuscript following peer review and may differ slightly from the final published version. The final published version of this work is available at: https://doi.org/10.1016/j.cplett.2016.12.009
The authors are grateful to EaStCHEM for computational support via the EaStCHEM Research Computing Facility.
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