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General Base Catalysis for Cleavage by the Active-Site Cytosine of the Hepatitis Delta Virus Ribozyme: QM/MM Calculations Establish Chemical Feasibility

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F08%3A00026551" target="_blank" >RIV/00216224:14310/08:00026551 - isvavai.cz</a>

  • Alternative codes found

    RIV/68081707:_____/08:00313367 RIV/61989592:15310/08:00005452 RIV/61388963:_____/08:00313367 RIV/60461373:22310/08:00020618

  • Result on the web

  • DOI - Digital Object Identifier

Alternative languages

  • Result language

    angličtina

  • Original language name

    General Base Catalysis for Cleavage by the Active-Site Cytosine of the Hepatitis Delta Virus Ribozyme: QM/MM Calculations Establish Chemical Feasibility

  • Original language description

    Investigation of active-site nucleotide C75 role in self-cleavage of HDVr. For this purpose quantum chemical/molecular mechanical calculations were carried out. Calculations show that C75 is readily capable of acting as the general base, in concert withthe hydrated magnesium ion as the general acid. The calculated energy barrier of the proposed mechanism, minus 20 kcal/mol, would lower the reaction barrier by minus15 kcal/mol compared with the uncatalyzed reaction and is in good agreement with experimental data.

  • Czech name

    General base katalýza štěpení aktivním cytosinem HDVr: QM/MM výpočty prokazují chemickou proveditelnost

  • Czech description

    Studium nukleotidu C75 v aktivním místě při samoštěpící reakci HDVr. K tomuto účelu byly provedeny kvantově chemické a molekulově mechanické výpočty. Výpočty ukazují, že C75 může snadno fungovat jako general base ve shodě s hydratovaným hořečnatým iontemjako general acid. Vypočtená energetická bariera pro navržený mechanismus (minus20 kcal/mol) by snížila reakční barieru o minus15 kcal/mol ve srovnání s nekatalyzovanou reakcí a je v dobré shodě s experimentálními daty.

Classification

  • Type

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

  • CEP classification

    BO - Biophysics

  • OECD FORD branch

Result continuities

  • Project

    Result was created during the realization of more than one project. More information in the Projects tab.

  • Continuities

    P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Others

  • Publication year

    2008

  • 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 B

  • ISSN

    1520-6106

  • e-ISSN

  • Volume of the periodical

    112

  • Issue of the periodical within the volume

    35

  • Country of publishing house

    CZ - CZECH REPUBLIC

  • Number of pages

    11

  • Pages from-to

  • UT code for WoS article

    000258800300054

  • EID of the result in the Scopus database