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dc.contributor.authorvan Mourik, Tanja
dc.contributor.authorHogan, Simon William Leslie
dc.date.accessioned2016-02-15T13:10:10Z
dc.date.available2016-02-15T13:10:10Z
dc.date.issued2016-02
dc.identifier.citationvan Mourik , T & Hogan , S W L 2016 , ' DNA base stacking involving adenine and 2-aminopurine ' Structural Chemistry , vol. 27 , no. 1 , pp. 145-168 . https://doi.org/10.1007/s11224-015-0708-3en
dc.identifier.issn1040-0400
dc.identifier.otherPURE: 188754253
dc.identifier.otherPURE UUID: 748b665c-7337-48c3-a80f-e9ec3d0fede7
dc.identifier.otherScopus: 84957436082
dc.identifier.otherORCID: /0000-0001-7683-3293/work/57088474
dc.identifier.urihttp://hdl.handle.net/10023/8230
dc.description.abstractThe potential energy surfaces of stacked structures consisting of adenine (A) and 2-aminopurine (2AP) have been investigated in the gas phase. Both face-to-back (the double ring system of one base exactly on top of that of the other one) and face-to-face (one base flipped by 180°) A/A, 2AP/2AP and A/2AP stacks were considered. Minima and transition states were optimised at the counterpoise-corrected M06-2X/6-31+G(d) level of theory. For each type of stack, between five and nine minima were located, usually connected by low barriers of 1-2 kcal/mol. This shows the large conformational flexibility of these stacked base pairs. The double-ring system in A and 2AP affords multiple minima with similar twist angles, making the potential energy surface of stacks comprising of purine bases more complex than those of pyrimidine stacks. The locations of the stationary points on the potential energy surface differ for the three different systems; thus, the replacement of A by 2AP in a base stack changes its potential energy landscape.
dc.language.isoeng
dc.relation.ispartofStructural Chemistryen
dc.rightsCopyright Springer 2015. Reproduced in accordance with the publisher's self-archiving policy. The final publication is available at Springer via http://dx.doi.org/[insert DOI].en
dc.rightsCopyright 2015 the Authors. This article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://crea tivecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made.en
dc.subjectStackingen
dc.subject2-aminopurineen
dc.subjectAdenineen
dc.subjectDensity functional theoryen
dc.subjectDNA basesen
dc.subjectQD Chemistryen
dc.subjectNDASen
dc.subject.lccQDen
dc.titleDNA base stacking involving adenine and 2-aminopurineen
dc.typeJournal articleen
dc.description.versionPostprinten
dc.description.versionPublisher PDFen
dc.contributor.institutionUniversity of St Andrews.School of Chemistryen
dc.contributor.institutionUniversity of St Andrews.EaSTCHEMen
dc.contributor.institutionUniversity of St Andrews.The University of St Andrewsen
dc.identifier.doihttps://doi.org/10.1007/s11224-015-0708-3
dc.description.statusPeer revieweden


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