MP2 study on the hydrogen-bonding interaction between 5-hydroxymethyl-uracil and DNA bases: A, C, G, T

作者：Qiu, Zai Ming^*; Cai, Hua Zhen; Xi, Hui Ping; Xia, Yong Mei; Wang, Hai Jun

来源：Structural Chemistry, 2011, 22(3): 509-516.

DOI：10.1007/s11224-010-9718-3

• MP2
• DNA bases
• Hydrogen bond
• 5-Hydroxymethyl-uracil

The 5-hydroxymethyl-uracil (HmU) is a product of oxidative attack on the methyl group of thymine in DNA. In this work, we present the hydrogen bonding complexes formation involving HmU bound to the four bases in DNA: adenine (A), cytosine (C), guanine (G), and thymine (T). Full geometry optimizations have been performed for the studied complexes by MP2 method. The interaction energies were corrected for the basis-set superposition error (BSSE), using the full Boys-Bernardi counterpoise correction scheme. Hydrogen bonding patterns of these base pairs were characterized using NBO analysis and AIM analysis. According to the calculated binding energies and structural parameters, the stability of the base pairs decrease in the following order: HmU:A > HmU:G > HmU:C > HmU:T.

• 出版日期2011-6
• 单位江南大学