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

  1. 1. 0364629 - UOCHB-X 2012 RIV CZ eng J - Journal Article
    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
    R&D Projects: GA MŠk LC512
    Institutional research plan: CEZ:AV0Z40550506
    Keywords : ab initio calculations * excited states * nucleic acids * photodynamics * QM/MM method
    Subject RIV: CF - Physical ; Theoretical Chemistry
    Impact factor: 1.283, year: 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.
    Permanent Link: http://hdl.handle.net/11104/0200063