Number of the records: 1
Photodynamics of the adenine model 4-aminopyrimidine embedded within double strand of DNA
- 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