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• W2017166437 abstract "The optimized geometries, interaction energies, dipole moments, and vibrational frequencies of guanine-hydrogen 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 by ab initio methods and ABEEMσπ/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 ABEEMσπ/MM model gives reasonable geometries and interaction energies compared with the present ab initio methods. 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)‖B3LYP/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 ABEEMσπ/MM model are all obtained reasonable accordance with B3LYP results. The current study will avail to understanding the physiological relevance in DNA damage." @default.
• W2017166437 created "2016-06-24" @default.
• W2017166437 creator A5025311853 @default.
• W2017166437 creator A5075460804 @default.
• W2017166437 date "2011-07-01" @default.
• W2017166437 modified "2023-10-17" @default.
• W2017166437 title "Theoretical study of hydrogen peroxide interacting with DNA base and DNA base pair in terms of ab initio method and ABEEMσπ/MM fluctuating charge potential model" @default.
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• W2017166437 doi "https://doi.org/10.1016/j.comptc.2011.03.025" @default.
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