Počet záznamů: 1
Does Stacking Restrain the Photodynamics of Individual Nucleobases?
0346458 - UOCHB-X 2011 RIV US eng J - Článek v odborném periodiku
Nachtigallová, Dana - Zelený, T. - Ruckenbauer, M. - Müller, T. - Barbatti, M. - Hobza, Pavel - Lischka, Hans
Does Stacking Restrain the Photodynamics of Individual Nucleobases?.
Journal of the American Chemical Society. Roč. 132, č. 24 (2010), s. 8261-8263 ISSN 0002-7863
Grant CEP: GA MŠk LC512
Grant ostatní: GA ČR(CZ) GD203/09/H046
Výzkumný záměr: CEZ:AV0Z40550506
Klíčová slova: excited states dynamics * nucleobases * QM/MM method
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 9.019, rok: 2010
Nonadiabatic photodynamical simulations of 4-aminopyrimidine (4-APy) used as a model for adenine were performed by embedding it between two stacking methyl-guanine (mGua) molecules to determine the effect of spatial restrictions on the ultrafast photodeactivation mechanism of this nucleobase. During the dynamics the formation of a significant fraction of intrastrand hydrogen bonding from 4-APy to mGua above and below is observed. These findings show that this type of hydrogen bond may play an important role for the photodynamics within one DNA strand and that it should be of interest even in irregular segments of double stranded nucleic acids structures. The relaxation mechanism of internal conversion to the ground state is dominated by ring puckering, and an overall elongation of the lifetime by -20% as compared to the isolated 4-APy is computed.
Trvalý link: http://hdl.handle.net/11104/0187482