MP2 study on the hydrogen-bonding interaction between O (4)-methylthymine and DNA bases: A, C, G, and T

作者：Qiu Zai Ming^*; Wang Hua Li; Liu Yan Zhao; Hou Da Nian

来源：Structural Chemistry, 2014, 25(3): 767-774.

DOI：10.1007/s11224-013-0335-9

• MP2
• DNA bases
• Hydrogen bond
• O-4
• methylthymine

The O (4)-methylthymine (m(4)T) is a nucleobase lesion induced by the action of ionizing radiation on thymine residue in DNA. In this study, we present the hydrogen-bonding base pairs involving m(4)T 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, 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: m(4)T:G > m(4)T:A > m(4)T:C > m(4)T:T.

• 出版日期2014-6