Počet záznamů: 1

Photodynamics of the adenine model 4-aminopyrimidine embedded within double strand of DNA

  1. 1.
    0364629 - UOCHB-X 2012 RIV CZ eng J - Článek v odborném periodiku
    Zelený, T. - Hobza, Pavel - Nachtigallová, Dana - Ruckenbauer, M. - Lischka, H.
    Photodynamics of the adenine model 4-aminopyrimidine embedded within double strand of DNA.
    Collection of Czechoslovak Chemical Communications. Roč. 76, č. 6 (2011), s. 631-643 ISSN 0010-0765
    Grant CEP: GA MŠk LC512
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: ab initio calculations * excited states * nucleic acids * photodynamics * QM/MM method
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 1.283, rok: 2011

    On-the-fly surface hopping nonadiabatic photodynamical simulations using hybrid quantum mechanical/molecular mechanical approach of 4-aminopyrimidine were performed to model the relaxation mechanism of adenine within DNA double strand. The surrounding bases do not affect the overall ring-puckering relaxation mechanisms significantly, however, interesting hydrogen-bond dynamics is observed. First, formation of intra-strand hydrogen bonds is found. It is shown that this effect speeds up the decay process. In addition, the Watson–Crick structure is altered by breaking one of the inter-strand hydrogen bonds also leading to a decrease of the life time.
    Trvalý link: http://hdl.handle.net/11104/0200063