Chem. Eur. J. 2012, 18, 12372-12387
(UPDATE: it has been published with page numbers at 24-9-2012)
It is a collaboration with the groups of Prof. Wijmenga (Nijmegen, NL), Prof. Bickelhaupt (Amsterdam, NL), Sychrovsky (Prague, CZ) and Prof. Sponer (Brno, CZ), which started in 2006 when I was still in Amsterdam in the group of Matthias Bickelhaupt.
A few years before we had published a Communication in the Journal of the American Chemical Society:
J. Am. Chem. Soc. 2004, 126, 16718-16719
that dealt with the calculation of NMR chemical shifts of DNA base pairs. As a result, Sybren Wijmenga contacted us if we could do something for the calculation of NMR chemical shifts as a function of the glycosidic torsion angle. This angle determines how the DNA base rotates over the sugar moiety, as shown in the following figure:
|Rotation of the DNA base over the sugar moiety|