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• W2277668829 endingPage "2123" @default.
• W2277668829 startingPage "2115" @default.
• W2277668829 abstract "The solvated electron (e(aq)⁻) is a primary intermediate after an ionization event that produces reductive DNA damage. Accurate standard redox potentials (E(o)) of nucleobases and of e(aq)⁻ determine the extent of reaction of e(aq)⁻ with nucleobases. In this work, E(o) values of e(aq)⁻ and of nucleobases have been calculated employing the accurate ab initio Gaussian 4 theory including the polarizable continuum model (PCM). The Gaussian 4-calculated E(o) of e(aq)⁻ (-2.86 V) is in excellent agreement with the experimental one (-2.87 V). The Gaussian 4-calculated E(o) of nucleobases in dimethylformamide (DMF) lie in the range (-2.36 V to -2.86 V); they are in reasonable agreement with the experimental E(o) in DMF and have a mean unsigned error (MUE) = 0.22 V. However, inclusion of specific water molecules reduces this error significantly (MUE = 0.07). With the use of a model of e(aq)⁻ nucleobase complex with six water molecules, the reaction of e(aq)⁻ with the adjacent nucleobase is investigated using approximate ab initio molecular dynamics (MD) simulations including PCM. Our MD simulations show that e(aq)⁻ transfers to uracil, thymine, cytosine, and adenine, within 10 to 120 fs and e(aq)⁻ reacts with guanine only when a water molecule forms a hydrogen bond to O6 of guanine which stabilizes the anion radical." @default.
• W2277668829 created "2016-06-24" @default.
• W2277668829 creator A5001465581 @default.
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• W2277668829 date "2016-02-23" @default.
• W2277668829 modified "2023-10-18" @default.
• W2277668829 title "Do Solvated Electrons (e_aq^–) Reduce DNA Bases? A Gaussian 4 and Density Functional Theory-Molecular Dynamics Study" @default.
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• W2277668829 doi "https://doi.org/10.1021/acs.jpcb.5b11269" @default.
• W2277668829 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/4863935" @default.
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