Low-energy electron attachment to 5'-thymidine monophosphate: Modeling single strand breaks through dissociative electron attachment

Article Abstract:

The density functional theory treatment of a simple model for DNA, the nucleotide, 5'-thymidine monophosphate (5'-dTMPH) was employed to investigate the mechanisms of low-energy electron (LEE) attachment and subsequent single-strand break (SSB) formation. The results supports the hypothesis that transiently bound electrons (shape resonances) to the virtual molecular orbitals of the neutral molecule likely play a major role in the cleavage of the sugar-phosphate [C.sub.5']-[O.sub.5'] bond in DNA, resulting in the direct formation of single strand breaks without significant molecular relaxation.

Molecular dynamics, Density functionals, Density functional theory, Structure, Chemical properties, Thymidine

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Formation of sugar radicals in RNA model systems and oligomers via excitation of guanine cation radical

Article Abstract:

The photoexcitation of guanine cation radical in frozen aqueous solution of one-electron-oxidized RNA compounds resulting in the formation of sugar radicals is investigated by electron spin resonance and density functional theory. The results confirm that photoexcitation of guanine cation radical and not its N1 deprotonated species results in the formation of neutral sugar radicals in RNA systems.

RNA, Electron paramagnetic resonance, Aqueous solution reactions

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Reassessment of the binary, ternary, and quaternary interactions in mixed electrolytes from thermodynamic quantities: The systems with uncommon ions containing hydrophobic character

Article Abstract:

Accurate estimates of the binary, ternary, and quaternary interactions in aqueous ionic mixtures with uncommon ions with hydrophobic character are presented. The individual contributions of the binary, ternary, and quaternary interaction terms to the total Gibbs free energy are described.

Gibbs' free energy, Hydrophobic effect, Chemical thermodynamics

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