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Stabilization energies of the hydrogen-bonded and stacked structures of nucleic acid base pairs in the crystal geometries of CG, AT, and AC DNA steps and in the NMR geometry of the 5'-d(GCGAAGC)-3' hairpin: Complete basis set calculations at the MP2 a...

Result description

Stabilization energies of the H-bonded and stacked structures of a DNA base pair were studied in the crystal structures of adenine-thymine, cytosine-guanine, and adenine-cytosine steps as well as in the 5'-d(GCGAAGC)-3'hairpin (utilizing the NMR geometry). The stacking accounts for a significant part of the overall stabilization. It contributes equally to the stability of DNA as does H-bonding for AT rich DNAs while in the case of GC rich DNAs it forms about one third of the total stabilization.

Keywords

base pairscomplete basis setDNA

The result's identifiers

Alternative languages

  • Result language

    angličtina

  • Original language name

    Stabilization energies of the hydrogen-bonded and stacked structures of nucleic acid base pairs in the crystal geometries of CG, AT, and AC DNA steps and in the NMR geometry of the 5'-d(GCGAAGC)-3' hairpin: Complete basis set calculations at the MP2 a...

  • Original language description

    Stabilization energies of the H-bonded and stacked structures of a DNA base pair were studied in the crystal structures of adenine-thymine, cytosine-guanine, and adenine-cytosine steps as well as in the 5'-d(GCGAAGC)-3'hairpin (utilizing the NMR geometry). The stacking accounts for a significant part of the overall stabilization. It contributes equally to the stability of DNA as does H-bonding for AT rich DNAs while in the case of GC rich DNAs it forms about one third of the total stabilization.

  • Czech name

    Stabilizační energie vodíkově a disperzně vázaných párů bazí nukleových kyselin v krystalových geometriích a v NMR geometrii hairpinu 5'-d(GCGAAGC)-3': Výpočty v úplné bázové limitě metodami MP2 a CCSD(T)

  • Czech description

    Byly studovány stabilizační energie vodíkově vázaných a disperzně vázaných párů bazí v geometriích vzatých z krystalových struktur i z NMR studií (5'-d(GCGAAGC)-3'hairpin). V sekvencích bohatých na adenin a thymin přispívá disperzní (stack) interakce k celkové stabilitě stejnou měrou jako vazba vodíkovými vazbami. V GC bohatých sekvencích tvoří disperzní interakce přibližně třetinu celkové interakční energie.

Classification

  • Type

    Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

  • CEP classification

    CF - Physical chemistry and theoretical chemistry

  • OECD FORD branch

Others

  • Publication year

    2005

  • 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 Physical Chemistry. A

  • ISSN

    1089-5639

  • e-ISSN

  • Volume of the periodical

    109

  • Issue of the periodical within the volume

    -

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    6

  • Pages from-to

    1131-1136

  • UT code for WoS article

  • EID of the result in the Scopus database