A Comparison of Electronic States in Periodic and Aperiodic Poly(dA)–Poly(dT) DNA

Using an ab initio tight-binding formalism based on density-functional theory [Lewis et al., Phys. Rev. B 64, 195103-1 (2001)], we present theoretical work on the electronic states in a model periodic DNA double helix of poly(dA)-poly(dT) (10 base-pairs). Comparison of the periodic structure is made to an aperiodic DNA structure with the same sequence, but the structure is distorted as a result of thermal fluctuations from a molecular-dynamics simulation. We find that the periodic structure exhibits periodic and very extended HOMO-LUMO states; however, the equivalent states are quite localized in the aperiodic structure.

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