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@ARTICLE{Pomplun:51693,
      author       = {Pomplun, E. and Sutmann, G.},
      title        = {{I}s {C}oulomb explosion a damaging mechanism for
                      125-{IU}d{R}?},
      journal      = {International Journal of Radiation Biology},
      volume       = {80},
      issn         = {0955-3002},
      address      = {London},
      publisher    = {Taylor $\&$ Francis},
      reportid     = {PreJuSER-51693},
      year         = {2004},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {To test the integrity of the thymine molecule that
                      experiences an increasing number of charges due to the loss
                      of Auger electrons emitted by the decay of incorporated
                      125I. Besides the radiation action of these electrons,
                      Coulomb explosion is suspected to be an additional mechanism
                      responsible for the strong radiotoxic effect of decaying
                      DNA-incorporated 125I. The two-step decay process initiates
                      a first Auger cascade within 10(-16) to 10(-14) s resulting
                      in the release of about 7 electrons on average and a
                      corresponding large positive charge on the 125Te daughter
                      atom. Being part of iododeoxyuridine (125IUdR), the analogue
                      of the DNA base thymine, the base is suddenly confronted
                      with this charge. Experimentally, the situation was
                      investigated with small molecules (CH3(125)I and C2H5(125)I)
                      resulting in ion fragmentation in agreement with a Coulomb
                      explosion model (Carlson and White, 1963,
                      1966).Semi-empirical quantum mechanical calculations on the
                      Parametric Method 3 (PM3) level (Stewart, 1989a, 1989b) were
                      performed and geometry optimisation was applied for the
                      identification of stable molecule conformations.
                      Subsequently, semiempirical molecular dynamics simulations
                      allowed changes in the conformations to be studied as a
                      function of time.First results show that there is no stable
                      molecular configuration with a total charge of > or = +5e.
                      PM3 calculations will not converge for such a charge located
                      at the 125I/125Te position. This finding is supported by
                      total energy considerations, which begin to favour a system
                      of isolated atoms versus molecular bound atoms when the
                      molecular charge is greater than +4e. The distribution of
                      the partial charges indicates that most of the charge will
                      remain on the tellurium atom with slight increases of charge
                      at the other molecular partners within 125IUdR. Moreover,
                      the molecular dynamics simulations reveal a breaking of
                      chemical bonds between those atoms with the strongest charge
                      increase.Coulomb explosion must be taken into account as a
                      possible damaging mechanism following the decay of
                      DNA-incorporated Auger electron emitters. Lobachevsky and
                      Martin (2000) have identified the same mechanism to be
                      responsible for part of strand breakage in
                      oligo-deoxynucleotides. To elucidate a possible link between
                      both damage patterns the molecular mechanics simulations
                      have to be extended to larger parts of the DNA molecule.},
      keywords     = {Computer Simulation / DNA: chemistry / DNA: radiation
                      effects / DNA Damage / Dose-Response Relationship, Radiation
                      / Electrons: adverse effects / Idoxuridine: chemistry /
                      Idoxuridine: radiation effects / Models, Chemical / Models,
                      Molecular / Nucleic Acid Conformation: radiation effects /
                      Radiation Dosage / Static Electricity / Idoxuridine (NLM
                      Chemicals) / DNA (NLM Chemicals) / J (WoSType)},
      cin          = {ZAM / S},
      ddc          = {570},
      cid          = {I:(DE-Juel1)VDB62 / I:(DE-Juel1)VDB224},
      pnm          = {Betrieb und Weiterentwicklung des Höchstleistungsrechners},
      pid          = {G:(DE-Juel1)FUEK254},
      shelfmark    = {Biology / Nuclear Science $\&$ Technology / Radiology,
                      Nuclear Medicine $\&$ Medical Imaging},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:15764393},
      UT           = {WOS:000226521200009},
      doi          = {10.1080/09553000400017614},
      url          = {https://juser.fz-juelich.de/record/51693},
}