1102 DNAにおける電荷移動の温度依存性に関する量子・分子論的研究(S14-1 制御と情報・生体への応用(1),S14 制御と情報・生体への応用)

概要

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In this work, the charge transport in deoxyribonucleic acid (DNA) is theoretically analyzed. We develop an novel mathematical model based on the polaron model by Komineas et al.. We improve the model for considering the effect of bulk temperature. In order to conserve the norm of the wave function, the numerical code based on implicit Successive Over Relaxation (SOR) scheme is developed for solving time-dependent Schrodinger equation. The equations of motions of DNA base pairs and the bulk molecules are also efficiently solved simultaneously. It is found that the mean velocity of the polaron in DNA becomes faster as bulk temperature. Furthermore, detailed systematical study for various parameters in the model is made by the use of the code developed here. Consequently, we can accumulate the basic understanding of charge transport phenomena in DNA.
2005-09-18