741 DNA分子の電子構造と電子波動関数のダイナミクス(OS21.細胞・生体分子の計算バイオメカニクス(1),オーガナイズドセッション)

抄録

Charge transfer mechanism via DNA base molecules or backbones has not been clarified, though some assumptions based on experimental results and theoretical models are known. Understanding of electronic behavior in DNA is expected from clinical and technological perspectives in order to develop the frontiers. In this study, electronic structure of DNA and propagation of electron wave functions have been investigated. Electrons near the highest occupied level are especially important to understand the nature of the molecule. In the case of DNA, electrons on the backbones and some bases locate near the highest occupied level and are unstable because of their non-bonding states. These electrons will be influenced by external perturbations and response first This must be the reason why electrons on the backbones and base molecules are often considered to contribute to the charge transport in DNA. However theoretical and experimental analyses for electronic dynamical properties are not easy. From the theoretical aspect, electronic structures usually discussed, is on the steadily ground states not on the dynamical excited states. In order to understand the nature, we should discuss the electron dynamics. In this study, a precise way to investigate the electron wavepacket dynamics is introduced and some results are presented.