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Intermolecular CH_O/N H-bonds in the biologically important pairs of natural nucleobases: a thorough quantum-chemical study

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F14%3A00074805" target="_blank" >RIV/00216224:14740/14:00074805 - isvavai.cz</a>

  • Result on the web

    <a href="http://www.tandfonline.com/doi/full/10.1080/07391102.2013.799439" target="_blank" >http://www.tandfonline.com/doi/full/10.1080/07391102.2013.799439</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1080/07391102.2013.799439" target="_blank" >10.1080/07391102.2013.799439</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Intermolecular CH_O/N H-bonds in the biologically important pairs of natural nucleobases: a thorough quantum-chemical study

  • Original language description

    This study aims to cast light on the physico-chemical nature and energetic of the non-conventional CH...O/N H-bonds in the biologically important natural nucleobase pairs using a comprehensive quantum-chemical approach. As a whole, the 36 biologically important pairs, involving canonical and rare tautomers of nucleobases, were studied by means of all available up-to-date state-of-the-art quantum-chemical techniques along with quantum theory ?Atoms in molecules? (QTAIM), Natural Bond Orbital (NBO) analysis, Grunenberg?s compliance constants theory, geometrical and vibrational analyses to identify the CH...O/N interactions, reveal their physico-chemical nature and estimate their strengths as well as contribution to the overall base-pairs stability.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

  • CEP classification

    CF - Physical chemistry and theoretical chemistry

  • OECD FORD branch

Result continuities

  • Project

  • Continuities

    S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Others

  • Publication year

    2014

  • Confidentiality

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

Data specific for result type

  • Name of the periodical

    Journal of Biomolecular Structure and Dynamics

  • ISSN

    0739-1102

  • e-ISSN

  • Volume of the periodical

    32

  • Issue of the periodical within the volume

    6

  • Country of publishing house

    GB - UNITED KINGDOM

  • Number of pages

    30

  • Pages from-to

    993-1022

  • UT code for WoS article

    000331524500011

  • EID of the result in the Scopus database