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Photodynamics of the adenine model 4-aminopyrimidine embedded within double strand of DNA
Tomáš Zelený, Pavel Hobza, Dana Nachtigallová, Matthias Ruckenbauer and Hans Lischka
Jazyk angličtina Země Česko
NLK
ProQuest Central
od 2005-01-01 do 2011
- MeSH
- adenin chemie MeSH
- biochemické jevy MeSH
- fotochemoterapie využití MeSH
- molekulární modely MeSH
- nukleové kyseliny chemie MeSH
- pyrimidiny chemie MeSH
- sekvence aminokyselin MeSH
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.
Lit.: 79
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- $a Department of Physical Chemistry, Faculty of Sciences, Palacký University, 17. listopadu 1192/12, 771 46 Olomouc
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- $a 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.
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