作者：Chun-Yang Yu, Zhong-Zhi Yang*
关键字：DNA base, Hydrogen peroxide, ab initio, molecular mechanics
论文来源：期刊
具体来源：Comput. Theor. Chem., 967, 26-36, 2011.
发表时间：2011年
The optimized geometries, interaction energies, dipole moments, and vibrational frequencies of guaninehydrogen peroxide (GHP), cytosine-hydrogen peroxide (CHP), adenine-hydrogen peroxide (AHP), thymine-hydrogen peroxide (THP), guanine–cytosine-hydrogen peroxide (GC-(HP)n(n= 1–2)), and adenine–thymine-hydrogen peroxide (AT-(HP)n(n= 1–2)) complexes are investigated byab initiomethods and ABEEMrp/MM fluctuating charge potential model. All geometries of guanine–cytosine-hydrogen peroxide (G–C-HP) and adenine–thymine-hydrogen peroxide (A–T-HP) complexes were obtained using B3LYP/6-311++G(d,p) method, and the energies were determined at the MP2/6-311++G(2d,2p) level with BSSE corrections. The ABEEMrp/MM model gives reasonable geometries and interaction energies compared with the presentab initiomethods. For G–C-HP and A–T-HP clusters, the linear coefficient of the interaction energies all reaches 0.998, and the average absolute deviation (AAD) are 0.95 and 1.42 kcal/mol, respectively, when compared with MP2/6-311++G(2d,2p)kB3LYP/6-311++G(d,p) method. Moreover, the variations of hydrogen bond length of guanine–cytosine and adenine–thymine base pair affected by hydrogen peroxide molecules computed by ABEEMrp/MM model are all obtained reasonable accordance with B3LYP results. The current study will avail to understanding the physiological relevance in DNA damage.