Citation:
ZHANG Feng, WANG Hong-Yan, LIN Yue-Xia. Effects of Cu2+ on Proton Transfer Processes in an Adenine-Thymine Anion Base Pair[J]. Acta Physico-Chimica Sinica,
;2011, 27(12): 2799-2804.
doi:
10.3866/PKU.WHXB20112799
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The proton-transfer processes of the adenine-thymine (A-T) base pair anion (AT)- and the Cu2+ cationized (A-T) base pair anion were investigated using the B3LYP/DZP ++ method. A single protontransfer process was found for the (A-T) base pair anion in which proton H26 at the N25 site of thymine transferred to the N10 site of adenine. The metal cation Cu2+ can coordinate to the N4 and N13 sites of adenine as well as the O24 and O28 sites of thymine in (AT)- by coordination interactions. For Cu2+ coordinated to the O24 and O28 sites of thymine the single proton transfer from thymine to adenine is possible. However, when Cu2+ interacts with the N4 or N13 of adenine the double proton-transferred product was found to be stable.
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Keywords:
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Density functional theory
, - Base pair,
- Proton-transfer,
- Coordination,
- DNA damage
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