量子化学研究水对Adenine.pdf

2006 年第64 卷 化 学 学 报 Vol. 64, 2006 第13 期, 1407～1410 ACTA CHIMICA SINICA No. 13, 1407～1410 ·研究简报· 量子化学研究水对 Adenine-Thymine 碱基对构型的影响 谈 勇a,b 王一波*,b (a 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) (b 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) 摘要 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 Quantum Chemical Study on the Effects of Water on the Configurations of Adenine-Thymine Base Pair TAN, Yonga,b WANG, Yi-Bo*,b a ( State Key Laboratory of Bioelectronics, Department of Biological Science and Medical Engineering, Southeast University, Nanjing 210096) (b Department of Chemistry, Guizhou University, Guiyang 550025) Abstract Various possible structures of Adenine-Thymine-Water hydrogen-bond complexes were opti- mized 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 Ade- nine-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. Keywords DNA base pair; water; hydrogen bond; density-functional theory; Hartree-Fock DNA 配对碱基之间的氢键是稳定DNA 双螺旋结构 的研究则相对较少. 例如: Hobza及其合作者[3～6]对DNA 的主要因素之一, 而生物体系中的 DNA 一般处于水的