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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.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.otherPURE: 248139465
dc.identifier.otherPURE UUID: b82f2241-282f-4daf-b272-3981d682e81c
dc.identifier.otherScopus: 85006102762
dc.identifier.otherORCID: /0000-0001-7683-3293/work/57088453
dc.identifier.otherWOS: 000390659800002
dc.identifier.urihttp://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.language.isoeng
dc.relation.ispartofChemical Physics Lettersen
dc.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.2016.12.009en
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.description.versionPostprinten
dc.description.versionPostprinten
dc.contributor.institutionUniversity of St Andrews.School of Chemistryen
dc.contributor.institutionUniversity of St Andrews.EaSTCHEMen
dc.identifier.doihttps://doi.org/10.1016/j.cplett.2016.12.009
dc.description.statusPeer revieweden
dc.date.embargoedUntil2017-12-08


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