title: Charge Transfer Through Single- and Double-strand DNAs: Simulations Based on Molecular Dynamics and Molecular Orbital Methods.
abstract: To elucidate the difference in charge transfer through single- and double-strand DNAs, we performed simulations based on classical molecular dynamics (MD) and semiempirical molecular orbital (MO) methods. Stable structures of DNA strands in water were determined by MD simulations and their energy levels and distributions of frontier MOs that mediate charge transfer were analyzed by the MO calculations. The transfer integrals for a hole or an electron between the neighboring DNA bases were estimated from the energy levels of frontier MOs. We obtained the current-voltage characteristics for single- and double-strand DNAs that are qualitatively in agreement with the experimental results.
authors: Department of Knowledge-based Information Engineering, Toyohashi University of Technology, Tenpaku-cho, Toyohashi, Aichi 441-8580, Japan.
authors: Ken-Ichi
authors: KI
authors: Dedachi
authors: Takayuki
authors: T
authors: Natsume
authors: Taisuke
authors: T
authors: Nakatsu
authors: Shigenori
authors: S
authors: Tanaka
authors: Yasuyuki
authors: Y
authors: Ishikawa
authors: Noriyuki
authors: N
authors: Kurita