Acta Phys. -Chim. Sin. ›› 2011, Vol. 27 ›› Issue (12): 2799-2804.doi: 10.3866/PKU.WHXB20112799

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

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

ZHANG Feng, WANG Hong-Yan, LIN Yue-Xia   

  1. School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610031, P. R. China
  • Received:2011-06-28 Revised:2011-09-10 Published:2011-11-25
  • Contact: WANG Hong-Yan E-mail:fengfeng0514@126.com
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (10974161, 11004160) and Fundamental Research Funds for the Central Universities, China (SWJTU09CX079, 2010ZT06).

Abstract: 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.

Key words: Density functional theory, Base pair, Proton-transfer, Coordination, DNA damage

MSC2000: 

  • O641