Linked Life Data

12529150

Source:http://linkedlifedata.com/resource/pubmed/id/12529150

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pubmed-article:12529150pubmed:abstractTextWe have carried out B3LYP hybrid density functional studies of complexes formed by cyclic cytosine-, guanine-, thymine-, uracil- and mixed guanine cytosine-tetrads with Li+, Na+ and K+ ions to determine their structures and interaction energies. The conformations studied have been restricted to a hydrogen bond pattern closely related to the tetrads observed in experimental nucleic acid structures. A comparison of the alkali metal ion/tetrad complexes with the tetrads without cations indicates that alkali metal ions modulate the tetrad structures significantly and that even the hydrogen bond pattern may change. Guanine-tetrad cation complexes show the strongest interaction energy compared to other tetrads that occur less frequently in experimental structures. The most stable G-tetrad/metal ion structure adopts a nearly planar geometry that is especially suitable for tetraplex formation, which requires approximately parallel tetrad planes. In the cytosine-tetrad there is a very large central cavity suitable for cation recognition, but the complexes adopt a non-planar structure unsuitable for stacking, except possibly for ions with very large radii. Uracil and thymine tetrads show a significant different characteristics which may contribute to the differences between DNA and RNAlld:pubmed
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pubmed-article:12529150pubmed:dateRevised2008-11-21lld:pubmed
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pubmed-article:12529150pubmed:year2003lld:pubmed
pubmed-article:12529150pubmed:articleTitleInteraction of cyclic cytosine-, guanine-, thymine-, uracil- and mixed guanine-cytosine base tetrads with K+, Na+ and Li+ ions -- a density functional study.lld:pubmed
pubmed-article:12529150pubmed:affiliationRevotar Biopharmaceuticals AG, Neuendorfstrasse 24a, D-16761, Hennigsdorf, Germany. m.meyer@revotar-ag.delld:pubmed
pubmed-article:12529150pubmed:publicationTypeJournal Articlelld:pubmed