Frequency-dependent electrical characteristics of DNA using molecular dynamics simulation

Research on DNA has been widely carried out as a promising material for nanoelectronics, medicine development and disease diagnosis, using experiment, simulation and theory. We have carried out molecular dynamics simulation coupled with the linear response theory, based on the time-correlation function of an observable, in order to extract the frequency-dependent electrical characteristics of DNA. We observe a dielectric relaxation at around 50 MHz in the case of octamers-DNA, which corresponds to a delta-relaxation. We also observe dielectric relaxation in the case of mixtures of DNA, water molecules and ions, given by the superposition of the individual dielectric relaxations of the DNA and the bulk-like water, at frequencies of about 50 MHz and 10 GHz, respectively.