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. 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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Basic information
Original name 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
Authors BROVARETS, Olha (804 Ukraine), Yevgen YURENKO (804 Ukraine, guarantor, belonging to the institution) and Dmytro HOVORUN (804 Ukraine).
Edition Journal of Biomolecular Structure and Dynamics, Philadelphia, Taylor & Francis, 2015, 0739-1102.
Other information
Original language English
Type of outcome Article in a journal
Field of Study 10403 Physical chemistry
Country of publisher United Kingdom of Great Britain and Northern Ireland
Confidentiality degree is not subject to a state or trade secret
WWW URL
Impact factor Impact factor: 2.300
RIV identification code RIV/00216224:14740/15:00082182
Organization unit Central European Institute of Technology
Doi http://dx.doi.org/10.1080/07391102.2014.968623
UT WoS 000355583900002
Keywords in English 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
Tags rivok
Tags International impact, Reviewed
Changed by Changed by: Mgr. Eva Špillingová, učo 110713. Changed: 22/3/2016 11:52.
Abstract
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.
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