TITLE:
Distance-dependent coherent charge transport in DNA: crossover from tunneling to free propagation
AUTHORS:
Natallia V. Grib, Dmitry A. Ryndyk, Rafael Gutiérrez, Gianaurelio Cuniberti
KEYWORDS:
DNA; Electron Transport; Modeling of DNA; Electronic Structure of DNA
JOURNAL NAME:
Journal of Biophysical Chemistry,
Vol.1 No.2,
September
7,
2010
ABSTRACT: Using a tight-binding model, we investigate the influence of intra- and interstand coupling parameters on the charge transport properties in a G-(T)j-GGG DNA sequence and its (G:C)-(T:A)j-(G:C)3 duplex attached to four electrodes. Dependences of the transmission function and of the corresponding conductance of the system on the number of bridging sites were obtained. Simulation results of a recently proposed two-strand superexchange (tunneling) model were reproduced and extended. It is demonstrated that the crossover from strong to weak distance-dependent charge transport is elucidated by a transition from under-barrier tunneling mechanism to free over-barrier propagation in the coherent regime, controlled by temperature and coupling parameters. The role of DNA- electrode coupling has been also considered. It was found that an asymmetry in the DNA-electrode coupling has a drastic effect on the con-ductance leading to an increase in delocaliza-tion of the electronic states in the DNA duplex.