Hole-transfer Mechanism in Hydrated DNA Duplexes: Direct Ab Initio Molecular Dynamics Simulation

摘要

To elucidate the dependence of hole transfer through DNA duplex on its base sequence, we investigated the hole transfer mechanism through the hydrated DNA duplexes with the 5'-GAGG-3' and 5'-GTGG-3' base sequences by ab initio molecular dynamics simulations based on density functional theory. From the comparison of the change in structure and energy during the hole transfer, it was elucidated that the hole transfer from the 5'G base to the 3'GG bases occurs more frequently in 5'-GTGG-3' than 5'-GAGG-3' duplex.