摘要: DNA bending is critical for packaging, recognition, and repair, occurs toward either the major or minor groove. The anisotropy of B-DNA groove was quantified eight sequences by free energy simulations employing a novel reaction coordinate. show that preferred non-A-tracts while A-tract has high tendency Persistence lengths were generally larger groove, which thought to originate from differences in hydration. While this difference stiffness one factors determining overall preference direction, dominant contribution shown be offset between bending. data suggests that, A-tract, largely determined inherent structural properties, hydration play large role non-A-tracts. By quantifying energetics groove...
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