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Stacking with the unnatural DNA base 6-ethynylpyridone

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dc.contributor.authorGibson, Douglas J.
dc.contributor.authorvan Mourik, Tanja
dc.date.accessioned2017-12-09T00:31:55Z
dc.date.available2017-12-09T00:31:55Z
dc.date.issued2017-01-16
dc.identifier248139465
dc.identifierb82f2241-282f-4daf-b272-3981d682e81c
dc.identifier85006102762
dc.identifier000390659800002
dc.identifier.citationGibson , 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.2016.12.009en
dc.identifier.issn0009-2614
dc.identifier.otherORCID: /0000-0001-7683-3293/work/57088453
dc.identifier.urihttps://hdl.handle.net/10023/12304
dc.descriptionThe authors are grateful to EaStCHEM for computational support via the EaStCHEM Research Computing Facility.en
dc.description.abstractIt 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.
dc.format.extent7
dc.format.extent858744
dc.format.extent604842
dc.language.isoeng
dc.relation.ispartofChemical Physics Lettersen
dc.subjectUnnatural base pairen
dc.subject6-ethynylpyridoneen
dc.subjectDensity functional theoryen
dc.subjectStackingen
dc.subjectM06-2Xen
dc.subjectBLYP-D3en
dc.subjectQD Chemistryen
dc.subjectNDASen
dc.subject.lccQDen
dc.titleStacking with the unnatural DNA base 6-ethynylpyridoneen
dc.typeJournal articleen
dc.contributor.institutionUniversity of St Andrews. School of Chemistryen
dc.contributor.institutionUniversity of St Andrews. EaSTCHEMen
dc.identifier.doi10.1016/j.cplett.2016.12.009
dc.description.statusPeer revieweden
dc.date.embargoedUntil2017-12-08


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