A New Mathematical Model for Calculating the Electronic Coupling of a B-DNA Molecule
American Journal of Physical Chemistry
Volume 5, Issue 2, April 2016, Pages: 17-25
Received: Feb. 8, 2016; Accepted: Feb. 15, 2016; Published: Mar. 9, 2016
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Dale J. Igram, Center for Computational Nanoscience, Department of Physics and Astronomy, Ball State University, Muncie, IN, USA
Jason W. Ribblett, Department of Chemistry, Ball State University, Muncie, IN, USA
Eric R. Hedin, Center for Computational Nanoscience, Department of Physics and Astronomy, Ball State University, Muncie, IN, USA
Yong S. Joe, Center for Computational Nanoscience, Department of Physics and Astronomy, Ball State University, Muncie, IN, USA
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The charge transport properties of DNA have made this molecule very important for use in nanoscale electronics, molecular computing, and biosensoric devices. Early findings have suggested that DNA can behave as a conductor, semiconductor, or an insulator. This variation in electrical behavior is attributed to many factors such as environmental conditions, base sequence, DNA chain length, orientation, temperature, electrode contacts, and fluctuations. To better understand the charge transport characteristics of a DNA molecule, a more thorough understanding of the electronic coupling between base pairs is required. To achieve this goal, two mathematical methods for calculating the electronic interactions between base pairs of a DNA molecule have been developed, which utilize the concepts from Molecular Orbital Theory (MOT) and Electronic Band Structure Theory (EBST). The electronic coupling characteristics of a B-DNA molecule consisting of two Guanine-Cytosine base pairs have been examined for variation in the twist angle between the base pairs, the separation between base pairs, and the separation between base molecules in a given base pair, for both the HOMO and LUMO states. Comparison of results to published literature reveals similar outcomes. The electronic properties (metallic, semi-conducting, insulating) of a B-DNA molecule are also determined.
Hückel Method, Slater-Koster Relations, Atomic Orbitals, Electronic States, Overlap Integral, Bond Integral
To cite this article
Dale J. Igram, Jason W. Ribblett, Eric R. Hedin, Yong S. Joe, A New Mathematical Model for Calculating the Electronic Coupling of a B-DNA Molecule, American Journal of Physical Chemistry. Vol. 5, No. 2, 2016, pp. 17-25. doi: 10.11648/j.ajpc.20160502.11
Copyright © 2016 Authors retain the copyright of this article.
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