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000011461 0247_ $$2pmid$$apmid:20513159
000011461 0247_ $$2DOI$$a10.1021/ja1029705
000011461 0247_ $$2WOS$$aWOS:000278905700016
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000011461 041__ $$aeng
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000011461 084__ $$2WoS$$aChemistry, Multidisciplinary
000011461 1001_ $$0P:(DE-HGF)0$$aNachtigallova, D.$$b0
000011461 245__ $$aDoes Stacking Restrain the Photodynamics of Individual Nucleobases?
000011461 260__ $$aWashington, DC$$bAmerican Chemical Society$$c2010
000011461 300__ $$a8261 - 8263
000011461 3367_ $$0PUB:(DE-HGF)16$$2PUB:(DE-HGF)$$aJournal Article
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000011461 440_0 $$08502$$aJournal of the American Chemical Society$$v132$$x0002-7863$$y24
000011461 500__ $$aThis work has been supported by grants from the Ministry of Education of the Czech Republic (Center for Biomolecules and Complex Molecular Systems, LC512) and by the Austrian Science Fund within the framework of the Special Research Program F16 (Advanced Light Sources) and Project P18411-N19. It was part of research project Z40550506. Support from the Praemium Academiae of the AS CR, awarded to P.H. in 2007, is acknowledged. T.Z. acknowledges a grant of the Grant Agency of the Czech Republic 203/09/H046 and grant of the Ministry of Education of the Czech Republic MSM6198959216.
000011461 520__ $$aNonadiabatic photodynamical simulations of 4-aminopyrimidine (4-APy) used as a model for adenine were performed by embedding it between two stacking methyl-guanine (mGua) molecules to determine the effect of spatial restrictions on the ultrafast photodeactivation mechanism of this nucleobase. A hybrid multiconfigurational ab initio/molecular mechanical approach in combination with surface hopping was used. During the dynamics the formation of a significant fraction of intrastrand hydrogen bonding from 4-APy to mGua above and below is observed. These findings show that this type of hydrogen bond may play an important role for the photodynamics within one DNA strand and that it should be of interest even in irregular segments of double stranded nucleic acids structures. The relaxation mechanism of internal conversion to the ground state is dominated by ring puckering, and an overall elongation of the lifetime of the embedded system by approximately 20% as compared to the isolated 4-APy is computed.
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000011461 588__ $$aDataset connected to Web of Science, Pubmed
000011461 650_2 $$2MeSH$$aDNA: chemistry
000011461 650_2 $$2MeSH$$aHydrogen Bonding
000011461 650_2 $$2MeSH$$aLight
000011461 650_2 $$2MeSH$$aModels, Molecular
000011461 650_2 $$2MeSH$$aNucleic Acid Conformation: radiation effects
000011461 650_2 $$2MeSH$$aPyrimidines: chemistry
000011461 650_7 $$00$$2NLM Chemicals$$aPyrimidines
000011461 650_7 $$0591-54-8$$2NLM Chemicals$$a4-aminopyrimidine
000011461 650_7 $$09007-49-2$$2NLM Chemicals$$aDNA
000011461 650_7 $$2WoSType$$aJ
000011461 7001_ $$0P:(DE-HGF)0$$aZeleny, T.$$b1
000011461 7001_ $$0P:(DE-HGF)0$$aRuckenbauer, M.$$b2
000011461 7001_ $$0P:(DE-Juel1)132204$$aMüller, T.$$b3$$uFZJ
000011461 7001_ $$0P:(DE-HGF)0$$aBarbatti, M.$$b4
000011461 7001_ $$0P:(DE-HGF)0$$aHobza, P.$$b5
000011461 7001_ $$0P:(DE-HGF)0$$aLischka, H.$$b6
000011461 773__ $$0PERI:(DE-600)1472210-0$$a10.1021/ja1029705$$gVol. 132, p. 8261 - 8263$$p8261 - 8263$$q132<8261 - 8263$$tJournal of the American Chemical Society$$v132$$x0002-7863$$y2010
000011461 8567_ $$uhttp://dx.doi.org/10.1021/ja1029705
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000011461 915__ $$0StatID:(DE-HGF)0010$$aJCR/ISI refereed
000011461 9141_ $$y2010
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