Stacking with the unnatural DNA base 6-ethynylpyridone
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.
Citation
Gibson , D J & van Mourik , T 2017 , ' Stacking with the unnatural DNA base 6-ethynylpyridone ' , Chemical Physics Letters , vol. 668 , pp. 7-13 . https://doi.org/10.1016/j.cplett.2016.12.009
Publication
Chemical Physics Letters
Status
Peer reviewed
ISSN
0009-2614Type
Journal article
Rights
© 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
Description
The authors are grateful to EaStCHEM for computational support via the EaStCHEM Research Computing Facility.Collections
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