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Why Does Substitution of Thymine by 6-Ethynylpyridone Increase the Thermostability of DNA Double Helices?Authors: Antarip Halder, Ayan Datta, Dhananjay Bhattacharyya,Abhijit Mitra Journal: Journal of Physical Chemistry B (link) Volume: 118 Volume Number: 24 Pages: 6586-6596 Date: 2014-05-25 Report no: IIIT/TR/2014/42 AbstractEfficiency of 6-ethynylpyridone (E), a potential Thymine (T) analogue, which forms high-fidelity base pairs with
Adenine (A) and gives rise to stabler DNA duplexes, with stability comparable to those containing canonical
Cytosine(C):Guanine(G) base pairs, has been reported recently. Estimates of the interaction energies, involving
geometry optimization at the DFT level (including middle range dispersion interactions) followed by single point
energy calculation at MP2 level, in excellent correlation with the experimentally observed trends, show that E
binds more strongly and more discriminatively with A, than T does. Detailed analysis reveals that the increase
in base-base interaction arises out of conjugation of acetylenic electrons with the ring system of E, which
results in not only an extra stabilizing C–H· · · interaction in the EA pair, it also leads to a strengthening of
the conventional hydrogen bonds. Full article: pdf Centre for Computational Natural Sciences and Bioinformatics |
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