Authors
Michael Meyer, Thomas Steinke, Maria Brandl, Jürgen Sühnel
Publication date
2001/1/15
Journal
Journal of Computational Chemistry
Volume
22
Issue
1
Pages
109-124
Publisher
John Wiley & Sons, Inc.
Description
The structures and interaction energies of guanine and uracil quartets have been determined by B3LYP hybrid density‐functional calculations. The total interaction energy ΔET of the C4h‐symmetric guanine quartet consisting of Hoogsteen‐type base pairs with two hydrogen bonds between two neighbor bases is −66.07 kcal/mol at the highest level. The uracil quartet with C6 H6O4 interactions between the individual bases has only a small interaction energy of −20.92 kcal mol−1, and the interaction energy of −24.63 kcal/mol for the alternative structure with N3H3O4 hydrogen bonds is only slightly more negative. Cooperative effects contribute between 10 and 25% to all interaction energies. Complexes of metal ions with G‐quartets can be classified into different structure types. The one with Ca2+ in the central cavity adopts a C4h‐symmetric structure with coplanar bases, whereas the energies of the planar …
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Scholar articles
M Meyer, T Steinke, M Brandl, J Sühnel - Journal of Computational Chemistry, 2001