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Int. J. Mol. Sci. 2003, 4(10), 537-547; https://doi.org/10.3390/i4100537

Structure of Stacked Dimers of N-Methylated Watson–Crick Adenine–Thymine Base Pairs

1
Department of Alkali Halide Crystals, Institute for Single Crystals, National Academy of Science of Ukraine, 60 Lenina ave., Kharkiv 61072, Ukraine
2
Department of Molecular Biophysics, German Cancer Research Center, Im Neuenheimer Feld 280, 69120 Heidelberg, Germany
3
Department of Theoretical Physics, University of Paderborn, D-33098 Paderborn, Germany
*
Author to whom correspondence should be addressed.
Received: 1 April 2003 / Accepted: 1 September 2003 / Published: 29 September 2003
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Abstract

The structure of two isomeric stacked dimers of Watson-Crick 9-methyladenine-1-methylthymine pairs was fully optimized using an approximate density functional theory (DFT) method augmented with an empirical dispersion interaction. The results of the calculations reveal that head-to-tail (AT-TA) and head-to-head (AT-AT) dimers possess a significantly different geometry. The structure of both complexes is stabilized by vertical CH…O and C-H…N hydrogen bonds with the participation of the hydrogen atoms of the methyl groups. The energy of hydrogen bonding and stacking interactions was additionally calculated using the MP2/6-31G*(0.25) method. Differences in the mutual arrangement of the base pairs in two isomeric dimers lead to significant changes of intra and interstrand stacking interaction energies. View Full-Text
Keywords: Stacking dimers; adenine-thymine Watson–Crick base pair; structure; intermolecular interaction Stacking dimers; adenine-thymine Watson–Crick base pair; structure; intermolecular interaction
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Shishkin, O.V.; Elstner, M.; Frauenheim, T.; Suhai, S. Structure of Stacked Dimers of N-Methylated Watson–Crick Adenine–Thymine Base Pairs. Int. J. Mol. Sci. 2003, 4, 537-547.

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