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Adenine ribbon stabilized by Watson?Crick and Hoogsteen hydrogen Bonds: WFT and DFT study

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F10%3A00346391" target="_blank" >RIV/61388963:_____/10:00346391 - isvavai.cz</a>

  • Result on the web

  • DOI - Digital Object Identifier

Alternative languages

  • Result language

    angličtina

  • Original language name

    Adenine ribbon stabilized by Watson?Crick and Hoogsteen hydrogen Bonds: WFT and DFT study

  • Original language description

    The self-organized adenine ribbon is studied theoretically. The structure and physical properties of the monomer and five clusters of adenine (Ade)n (where n = 2, 3, 4, 5, 6) with AA22 configuration have been studied by means of the B3LYP, RI-TPSS, RI-TPSS-D (augmented with the dispersion term) and RI-MP2 methods using the 6-311+G(d,p), cc-pVTZ and TZVP basis sets. It is shown that among the investigated adenine clusters only the dimer has the planar structure. The evaluation of the three-body contribution to the total binding energy of adenine trimer has been performed at different levels of theory. The differences between the total electronic energies obtained at the RI-TPSS/TZVP-D and RI-TPSS/TZVP levels of theory have shown that the London dispersion forces stabilize the adenine cluster containing 12 or more molecules by about _8 kcal/mol per molecule.

  • 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

    <a href="/en/project/LC512" target="_blank" >LC512: Center for biomolecules and complex molecular systems</a><br>

  • Continuities

    Z - Vyzkumny zamer (s odkazem do CEZ)

Others

  • Publication year

    2010

  • Confidentiality

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

Data specific for result type

  • Name of the periodical

    Physical Chemistry Chemical Physics

  • ISSN

    1463-9076

  • e-ISSN

  • Volume of the periodical

    12

  • Issue of the periodical within the volume

    12

  • Country of publishing house

    GB - UNITED KINGDOM

  • Number of pages

    7

  • Pages from-to

  • UT code for WoS article

    000275385700012

  • EID of the result in the Scopus database