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- W3140150030 abstract "The structures and proton transfer processes of hydroxylated A-T base pairs were theoretically studied at the B3LYP/6-31++G(d,p)//B3LYP/6-31G(d,p) level. Our calculations revealed that hydroxyl radical could react with A-T at different positions to form eight stable adducts. The order of these adducts in energy is 8OHA-TA-T6OHA-T5OH2OHA-T4OHA-T5OHA-TA-T2OHA-T4OH (the number denotes the label of the atom in the A/T which is attacked by hydroxyl), which relates well with their structural changes upon the addition of hydroxyl radical. The interaction energy between A and T would increase slightly when hydroxyl radical reacts with the adenine, but it would decrease when the radical reacts with thymine. To study the proton transfer processes of the hydroxylated A-T base pairs, the most stable adducts, 8OHA-T and A-T6OH, were selected to give calculations. The calculated results indicate that the proton transfer processes of 8OHA-T and A-T6OH follow the concerted mechanism, which is different from the stepwise mechanism of A-T. What is more, its energy barrier is lower than the corresponding energy of the latter's first step (rate-determining step)." @default.
- W3140150030 created "2021-04-13" @default.
- W3140150030 creator A5053294717 @default.
- W3140150030 date "2010-01-01" @default.
- W3140150030 modified "2023-09-25" @default.
- W3140150030 title "Effect of Hydroxylation on Structures and Proton Transfer of A-T Base Pairs" @default.
- W3140150030 hasPublicationYear "2010" @default.
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