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001     51693
005     20180211175142.0
024 7 _ |2 pmid
|a pmid:15764393
024 7 _ |2 DOI
|a 10.1080/09553000400017614
024 7 _ |2 WOS
|a WOS:000226521200009
024 7 _ |2 ISSN
|a 0955-3002
037 _ _ |a PreJuSER-51693
041 _ _ |a eng
082 _ _ |a 570
084 _ _ |2 WoS
|a Biology
084 _ _ |2 WoS
|a Nuclear Science & Technology
084 _ _ |2 WoS
|a Radiology, Nuclear Medicine & Medical Imaging
100 1 _ |a Pomplun, E.
|b 0
|u FZJ
|0 P:(DE-Juel1)VDB1274
245 _ _ |a Is Coulomb explosion a damaging mechanism for 125-IUdR?
260 _ _ |c 2004
|a London
|b Taylor & Francis
300 _ _ |a
336 7 _ |a Journal Article
|0 PUB:(DE-HGF)16
|2 PUB:(DE-HGF)
336 7 _ |a Output Types/Journal article
|2 DataCite
336 7 _ |a Journal Article
|0 0
|2 EndNote
336 7 _ |a ARTICLE
|2 BibTeX
336 7 _ |a JOURNAL_ARTICLE
|2 ORCID
336 7 _ |a article
|2 DRIVER
440 _ 0 |a International Journal of Radiation Biology
|x 0955-3002
|0 15361
|y 11
|v 80
500 _ _ |a Record converted from VDB: 12.11.2012
520 _ _ |a 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.
536 _ _ |a Betrieb und Weiterentwicklung des Höchstleistungsrechners
|c I03
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588 _ _ |a Dataset connected to Web of Science, Pubmed
650 _ 2 |2 MeSH
|a Computer Simulation
650 _ 2 |2 MeSH
|a DNA: chemistry
650 _ 2 |2 MeSH
|a DNA: radiation effects
650 _ 2 |2 MeSH
|a DNA Damage
650 _ 2 |2 MeSH
|a Dose-Response Relationship, Radiation
650 _ 2 |2 MeSH
|a Electrons: adverse effects
650 _ 2 |2 MeSH
|a Idoxuridine: chemistry
650 _ 2 |2 MeSH
|a Idoxuridine: radiation effects
650 _ 2 |2 MeSH
|a Models, Chemical
650 _ 2 |2 MeSH
|a Models, Molecular
650 _ 2 |2 MeSH
|a Nucleic Acid Conformation: radiation effects
650 _ 2 |2 MeSH
|a Radiation Dosage
650 _ 2 |2 MeSH
|a Static Electricity
650 _ 7 |0 54-42-2
|2 NLM Chemicals
|a Idoxuridine
650 _ 7 |0 9007-49-2
|2 NLM Chemicals
|a DNA
650 _ 7 |a J
|2 WoSType
700 1 _ |a Sutmann, G.
|b 1
|u FZJ
|0 P:(DE-Juel1)132274
773 _ _ |0 PERI:(DE-600)1498203-1
|a 10.1080/09553000400017614
|g Vol. 80
|q 80
|t International Journal of Radiation Biology
|v 80
|x 0955-3002
|y 2004
856 7 _ |u http://dx.doi.org/10.1080/09553000400017614
909 C O |o oai:juser.fz-juelich.de:51693
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914 1 _ |a Nachtrag
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920 1 _ |k ZAM
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|d 31.12.2007
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