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@article{1211744, author = {Brovarets, Olha and Yurenko, Yevgen and Hovorun, Dmytro and Yurenko, Yevgen and Hovorun, Dmytro}, article_location = {Philadelphia}, article_number = {8}, doi = {http://dx.doi.org/10.1080/07391102.2014.968623}, keywords = {CH...O/N H-bonds; pairs of nucleobases; QTAIM and NBO analyses; Bader’s criteria; two-molecule Koch and Popelier’s criteria; Grunenberg’s compliance constants; quantum-chemical methods; energy decomposition analysis; QTAIM delocalization indexes}, language = {eng}, issn = {0739-1102}, journal = {Journal of Biomolecular Structure and Dynamics}, title = {The significant role of the intermolecular CHMIDLINE HORIZONTAL ELLIPSISO/N hydrogen bonds in governing the biologically important pairs of the DNA and RNA modified bases: a comprehensive theoretical investigation}, url = {http://www.tandfonline.com/doi/abs/10.1080/07391102.2014.968623#.VIB_SYUcXx1}, volume = {33}, year = {2015} }
TY - JOUR ID - 1211744 AU - Brovarets, Olha - Yurenko, Yevgen - Hovorun, Dmytro - Yurenko, Yevgen - Hovorun, Dmytro PY - 2015 TI - The significant role of the intermolecular CHMIDLINE HORIZONTAL ELLIPSISO/N hydrogen bonds in governing the biologically important pairs of the DNA and RNA modified bases: a comprehensive theoretical investigation JF - Journal of Biomolecular Structure and Dynamics VL - 33 IS - 8 SP - 1624-1652 EP - 1624-1652 PB - Taylor & Francis SN - 07391102 KW - CH...O/N H-bonds KW - pairs of nucleobases KW - QTAIM and NBO analyses KW - Bader’s criteria KW - two-molecule Koch and Popelier’s criteria KW - Grunenberg’s compliance constants KW - quantum-chemical methods KW - energy decomposition analysis KW - QTAIM delocalization indexes UR - http://www.tandfonline.com/doi/abs/10.1080/07391102.2014.968623#.VIB_SYUcXx1 L2 - http://www.tandfonline.com/doi/abs/10.1080/07391102.2014.968623#.VIB_SYUcXx1 N2 - This paper is a logical continuation of the theoretical survey of the CH...O/N specific contacts in the nucleobase pairs using a wide arsenal of the modern methods, which was initiated in our previous study [J. Biomol. Struct. & Dynam., 2014, 32, 993–1022]. It was established that 34 CH...O and 7 CH...N interactions, that were detected by quantum-chemical calculations in the 39 biologically important pairs involving modified nucleobases, completely satisfy all geometrical, vibrational, electron-topological, in particular Bader’s and two-molecule Koch and Popelier’s, Grunenberg’s compliance constants theory and natural bond orbital criteria indicating that they can be identified as true H-bonds. The geometrical criteria of the H-bond formation are fulfilled for all considered CH...O/N H-bonds without any exception. It was shown that the classical rule of the stretching vibration shifts does not work in the 95% cases of the CH...O/N H-bonds. Furthermore, significant increase in the frequency of the out-of-plane deformation modes under the formation of CH...O/N H-bonds and corresponding changes of their intensities can be also considered as reliable indicators of the H-bonding. The studies reported here advance our understanding of the biological role of the weak CH...O/N H-bonds, that dictates the requirements for the structural and dynamical similarity of the canonical and mismatched pairs with Watson–Crick (WC) geometry, which facilitates their enzymatic incorporation into the DNA double helix during DNA replication. Thus, these H-bonds in the base pairs with WC geometry may be also considered as “the last drop” at the transmission of the electronic signal that launches the chemical incorporation of the incoming nucleoside triphosphate into DNA. ER -
BROVARETS, Olha, Yevgen YURENKO and Dmytro HOVORUN. The significant role of the intermolecular CHMIDLINE HORIZONTAL ELLIPSISO/N hydrogen bonds in governing the biologically important pairs of the DNA and RNA modified bases: a comprehensive theoretical investigation. \textit{Journal of Biomolecular Structure and Dynamics}. Philadelphia: Taylor \&{} Francis, 2015, vol.~33, No~8, p.~1624-1652. ISSN~0739-1102. Available from: https://dx.doi.org/10.1080/07391102.2014.968623.
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