Abstract
Simulations of charge transport through DNA wires face many challenges due to limitations in the description of coherent tunneling, environmental influence and lead-molecule contacts. This article proposes a novel pathway of observing transverse transport through nucleobase-pairs of a DNA molecule to avoid most of these challenges. A total of six single and parallel base-pair systems are considered from the Dickerson's (1981) B-DNA dodecamer series for investigation. The single base-pair G-C and its parallel circuit (G-C||C-G) are observed to show superior transport in this series. Constructive quantum interference is observed in the G-C||C-G system making it the best transport device in the present report. In comparison with a short DNA molecule, the parallel base-pair circuits reveal an advantage of quantum interference to enhance transport in general by satisfying Kirchhoff's circuit law. The superior transport through G-C in comparison with the A-T base-pair is understood through the analysis of electron delocalization functions, electrostatic potentials, and density functional descriptors.
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