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@ARTICLE{Zeleny:22673,
      author       = {Zeleny, T. and Ruckenbauer, M. and Aquino, A.J.A. and
                      Müller, Th. and Lankas, F. and Drsata, T. and Hase, W.L.
                      and Nachtigallova, D. and Lischka, H.},
      title        = {{S}trikingly {D}ifferent {E}ffects of {H}ydrogen {B}onding
                      on the {P}hotodynamics of {I}ndividual {N}ucleobases in
                      {DNA}: {C}omparison of {G}uanine and {C}ytosine},
      journal      = {Journal of the American Chemical Society},
      volume       = {134},
      issn         = {0002-7863},
      address      = {Washington, DC},
      publisher    = {American Chemical Society},
      reportid     = {PreJuSER-22673},
      pages        = {13662 - 13669},
      year         = {2012},
      note         = {This work has been supported by the Austrian Science Fund
                      within the framework of the Special Research Program and F41
                      Vienna Computational Materials Laboratory (ViCoM). This work
                      was also performed as part of research supported by the
                      National Science Foundation Partnership in International
                      Research and Education (PIRE) Grant No. OISE-730114; support
                      was provided by the Robert A. Welch Foundation under Grant
                      No. D-0005. The calculations were performed in part at the
                      Vienna Scientific Cluster (project nos. 70019 and 70151).
                      The research at IOCB was part of the project RVO:61388963.
                      This work was also supported by the grants of the Grant
                      Agency of the Czech Republic (P208/12/1318 and GACR
                      203/09/H046), the grant of the Czech Ministry of Education,
                      Youth and Sport (LH11021) and Operational Program Research
                      and Development for Innovations - European Regional
                      Development Fund (project CZ.1.05/2.1.00/03.0058 of the
                      Ministry of Education, Youth and Sports of the Czech
                      Republic). F.L. acknowledges the support by the J. E.
                      Purkyne Fellowship provided by the Academy of Sciences of
                      the Czech Republic.},
      abstract     = {Ab initio surface hopping dynamics calculations were
                      performed to study the photophysical behavior of cytosine
                      and guanine embedded in DNA using a quantum
                      mechanical/molecular mechanics (QM/MM) approach. It was
                      found that the decay rates of photo excited cytosine and
                      guanine were affected in a completely different way by the
                      hydrogen bonding to the DNA environment. In case of
                      cytosine, the geometrical restrictions exerted by the
                      hydrogen bonds did not influence the relaxation time of
                      cytosine significantly due to the generally small cytosine
                      ring puckering required to access the crossing region
                      between excited and ground state. On the contrary, the
                      presence of hydrogen bonds significantly altered the
                      photodynamics of guanine. The analysis of the dynamics
                      indicates that the major contribution to the lifetime
                      changes comes from the interstrand hydrogen bonds. These
                      bonds considerably restricted the out-of-plane motions of
                      the NH(2) group of guanine which are necessary for the
                      ultrafast decay to the ground state. As a result, only a
                      negligible amount of trajectories decayed into the ground
                      state for guanine embedded in DNA within the simulation time
                      of 0.5 ps, while for comparison, the isolated guanine
                      relaxed to the ground state with a lifetime of about 0.22
                      ps. These examples show that, in addition to phenomena
                      related to electronic interactions between nucleobases,
                      there also exist relatively simple mechanisms in DNA by
                      which the lifetime of a nucleobase is significantly enhanced
                      as compared to the gas phase.},
      keywords     = {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:22845192},
      UT           = {WOS:000307699000025},
      doi          = {10.1021/ja3028845},
      url          = {https://juser.fz-juelich.de/record/22673},
}