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Theoretical study of hydrogen peroxide interacting with DNA base and DNA base pair in terms ofab initiomethod and ABEEMrp/MM fluctuating charge potential model
Theoretical study of hydrogen peroxide interacting with DNA base and DNA base pair in terms ofab initiomethod and ABEEMrp/MM fluctuating charge potential model
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)), andadenine–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-hydrogenperoxide (G–C-HP) and adenine–thymine-hydrogen peroxide (A–T-HP) complexes were obtained usingB3LYP/6-311++G(d,p) method, and the energies were determined at the MP2/6-311++G(2d,2p) level withBSSE 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 theinteraction energies all reaches 0.998, and the average absolute deviation (AAD) are 0.95 and1.42 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 pairaffected by hydrogen peroxide molecules computed by ABEEMrp/MM model are all obtained reasonableaccordance with B3LYP results. The current study will avail to understanding the physiological relevancein DNA damage.
