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Stacking of nucleic acid bases: optimization of the computational approach—the case of adenine dimers

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dc.abstract.enStacking interactions play an important role in stabilizing DNA and RNA secondary structure. To select a computational level to study the stacking interactions, both energy and geometric criteria, as well as the time necessary to optimize the system, should be taken into account. In this work, an attempt was made to find the most optimal level of theory describing the stacking interactions in adenine dimers. The obtained results have shown that for this purpose, wB97XD/6-311G(p,d), wB97XD/aug-cc-pvdz, or B97D3/aug-cc-pvdz should be used. What is more, geometry of the most preferable arrangements of molecules was also pointed out, ensuring an optimal starting system for further analyses.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorSzatyłowicz, Halina
dc.contributor.authorMarek, Paulina
dc.contributor.authorKrygowski, Tadeusz
dc.date.accessioned2024-01-26T08:07:49Z
dc.date.available2024-01-26T08:07:49Z
dc.date.copyright2018-12-14
dc.date.issued2019
dc.description.accesstimeAT_PUBLICATION
dc.description.financeNie dotyczy
dc.description.versionFINAL_PUBLISHED
dc.description.volume30
dc.identifier.doi10.1007/S11224-018-1253-7
dc.identifier.issn1040-0400
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/120572
dc.identifier.weblinkhttps://link.springer.com/article/10.1007%2Fs11224-018-1253-7
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofStructural Chemistry
dc.relation.pages351-359
dc.rightsCC-BY
dc.sciencecloudnosend
dc.subject.enAdenine Stacking interaction Hydrogen bond Computational method
dc.titleStacking of nucleic acid bases: optimization of the computational approach—the case of adenine dimers
dc.typeJournalArticle
dspace.entity.typePublication