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 shu

Effects of Cu²⁺ on Proton Transfer Processes in an Adenine-Thymine Anion Base Pair

1.
School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610031, P. R. China

Corresponding author: LIN Yue-Xia,
Received Date: 28 June 2011
Available Online: 27 September 2011
Fund Project: 国家自然科学基金(10974161, 11004160) (10974161, 11004160)中央高校基本科研业务费专项基金(SWJTU09CX079, 2010ZT06)资助项目 (SWJTU09CX079, 2010ZT06)

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.
- Density functional theory,
- Base pair,
- Proton-transfer,
- Coordination,
- DNA damage
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沈阳化工大学材料科学与工程学院沈阳 110142

Effects of Cu2+ on Proton Transfer Processes in an Adenine-Thymine Anion Base Pair

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通讯作者: 陈斌, bchen63@163.com

Effects of Cu²⁺ on Proton Transfer Processes in an Adenine-Thymine Anion Base Pair