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231223s2008 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.20967
|2 doi
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|a pubmed24n0597.xml
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|a (DE-627)NLM179119656
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|a (NLM)18432616
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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1 |
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|a Xie, Hujun
|e verfasserin
|4 aut
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|a Effects of electron attachment on C5'-O5' and C1'-N1 bond cleavages of pyrimidine nucleotides
|b A theoretical study
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|c 2008
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Completed 11.09.2008
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|a Date Revised 28.07.2008
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|a published: Print
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|a Citation Status MEDLINE
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|a (c) 2008 Wiley Periodicals, Inc.
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|a Sugar-base C(1')-N(1) and phosphate-sugar C(5')-O(5') bond breakings of 2'-deoxycytidine-5'-monophosphates (dCMP) and 2'-deoxythymidine-5'- monophosphates (dTMP) and their radical anions have been explored theoretically at the B3LYP/DZP++ level of theory. Calculations show that the low-energy electrons attachment to the pyrimidine nucleotides results in remarkable structural and chemical bonding changes. Predicted Gibbs free energies of reaction DeltaG for the C(5')-O(5') bond dissociation process of the radical anions are -14.6 and -11.5 kcal mol(-1), respectively, and such dissociation processes may be intrinsically spontaneous in the gas phase. Furthermore, the C(5')-O(5') bond cleavage processes of the anionic dCMP and dTMP were predicted to have activation energies of 6.9 and 8.0 kcal mol(-1) in the gas phase, respectively, much lower than the barriers for the C(1')-N(1) bond breaking process, showing that the C-O bond dissociation in DNA single strand breaks is a dominant process as observed experimentally
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a Pyrimidine Nucleotides
|2 NLM
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|a Wu, Ruibo
|e verfasserin
|4 aut
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|a Xia, Fei
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Cao, Zexing
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 29(2008), 12 vom: 15. Sept., Seite 2025-32
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:29
|g year:2008
|g number:12
|g day:15
|g month:09
|g pages:2025-32
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|u http://dx.doi.org/10.1002/jcc.20967
|3 Volltext
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