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@ARTICLE{Nachtigallova:11461,
      author       = {Nachtigallova, D. and Zeleny, T. and Ruckenbauer, M. and
                      Müller, T. and Barbatti, M. and Hobza, P. and Lischka, H.},
      title        = {{D}oes {S}tacking {R}estrain the {P}hotodynamics of
                      {I}ndividual {N}ucleobases?},
      journal      = {Journal of the American Chemical Society},
      volume       = {132},
      issn         = {0002-7863},
      address      = {Washington, DC},
      publisher    = {American Chemical Society},
      reportid     = {PreJuSER-11461},
      pages        = {8261 - 8263},
      year         = {2010},
      note         = {This 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.},
      abstract     = {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. 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.},
      keywords     = {DNA: chemistry / Hydrogen Bonding / Light / Models,
                      Molecular / Nucleic Acid Conformation: radiation effects /
                      Pyrimidines: chemistry / Pyrimidines (NLM Chemicals) /
                      4-aminopyrimidine (NLM Chemicals) / DNA (NLM Chemicals) / J
                      (WoSType)},
      cin          = {JSC},
      ddc          = {540},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {Scientific Computing (FUEK411) / 411 - Computational
                      Science and Mathematical Methods (POF2-411)},
      pid          = {G:(DE-Juel1)FUEK411 / G:(DE-HGF)POF2-411},
      shelfmark    = {Chemistry, Multidisciplinary},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:20513159},
      UT           = {WOS:000278905700016},
      doi          = {10.1021/ja1029705},
      url          = {https://juser.fz-juelich.de/record/11461},
}