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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F15%3A00082182" target="_blank" >RIV/00216224:14740/15:00082182 - isvavai.cz</a>

Výsledek na webu

<a href="http://www.tandfonline.com/doi/abs/10.1080/07391102.2014.968623#.VIB_SYUcXx1" target="_blank" >http://www.tandfonline.com/doi/abs/10.1080/07391102.2014.968623#.VIB_SYUcXx1</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1080/07391102.2014.968623" target="_blank" >10.1080/07391102.2014.968623</a>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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. &amp; 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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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. &amp; 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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

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Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2015

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Biomolecular Structure and Dynamics

ISSN

0739-1102

e-ISSN

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Svazek periodika

33

Číslo periodika v rámci svazku

8

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

29

Strana od-do

1624-1652

Kód UT WoS článku

000355583900002

EID výsledku v databázi Scopus

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