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化学学报
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化学学报 ›› 2006, Vol. 64 ›› Issue (13): 1407-1410. 上一篇    

研究简报

量子化学研究水对Adenine-Thymine碱基对构型的影响

谈勇1,2，王一波*,2   

  1. (1东南大学生物科学与医学工程系 生物电子学国家重点实验室 南京 210096)
    (2贵州大学化学系 贵州省高性能计算化学重点实验室 贵阳 550025)
  • 投稿日期:2005-11-19 修回日期:2006-03-20 发布日期:2006-07-14
  • 通讯作者: 王一波

Quantum Chemical Study on the Effects of Water on the Configurations of Adenine-Thymine Base Pair

TAN Yong1,2, WANG Yi-Bo*,2   

  1. (1 State Key Laboratory of Bioelectronics, Department of Biological Science and Medical Engineering,
    Southeast University, Nanjing 210096)
    (2 Department of Chemistry, Guizhou University, Guiyang 550025)
  • Received:2005-11-19 Revised:2006-03-20 Published:2006-07-14
  • Contact: WANG Yi-Bo

PDF

625

被引次数

5

利用Hartree-Fock方法, 选取6-31G*基组对Adenine-Thymine-Water氢键复合物可能存在的构型进行了优化, 然后用DFT PBE方法, 选取6-311＋＋G(3d, 3p)基组对复合物的结合能进行计算, 结果表明水与DNA中配对碱基的相互作用, 不会显著影响碱基对的稳定性, 水的存在使得碱基对的扭转构型更接近真实DNA中碱基对的螺旋状结构.

关键词: DNA碱基对, 水, 氢键, 密质泛函理论, Hartree-Fock

Various possible structures of Adenine-Thymine-Water hydrogen-bond complexes were optimized at Hartree-Fock/6-31G* level, and the binding energies of these complexes were also calculated at DFT PBE/6-311＋＋G(3d, 3p) level. The results show that the interactions between water and Adenine-Thymine (A-T) base pair do not affect the stabilities of the base pairs, and water is useful for forming the helix structures of base pairs in DNA.

Key words: DNA base pair, water, hydrogen bond, density-functional theory, Hartree-Fock