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.
| Published in | American Journal of Physical Chemistry (Volume 5, Issue 2) |
| DOI | 10.11648/j.ajpc.20160502.11 |
| Page(s) | 17-25 |
| Creative Commons |
This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited. |
| Copyright |
Copyright © The Author(s), 2016. Published by Science Publishing Group |
Hückel Method, Slater-Koster Relations, Atomic Orbitals, Electronic States, Overlap Integral, Bond Integral
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APA Style
Dale J. Igram, Jason W. Ribblett, Eric R. Hedin, Yong S. Joe. (2016). A New Mathematical Model for Calculating the Electronic Coupling of a B-DNA Molecule. American Journal of Physical Chemistry, 5(2), 17-25. https://doi.org/10.11648/j.ajpc.20160502.11
ACS Style
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. Am. J. Phys. Chem. 2016, 5(2), 17-25. doi: 10.11648/j.ajpc.20160502.11
AMA Style
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. Am J Phys Chem. 2016;5(2):17-25. doi: 10.11648/j.ajpc.20160502.11
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Download@article{10.11648/j.ajpc.20160502.11,
author = {Dale J. Igram and Jason W. Ribblett and Eric R. Hedin and Yong S. Joe},
title = {A New Mathematical Model for Calculating the Electronic Coupling of a B-DNA Molecule},
journal = {American Journal of Physical Chemistry},
volume = {5},
number = {2},
pages = {17-25},
doi = {10.11648/j.ajpc.20160502.11},
url = {https://doi.org/10.11648/j.ajpc.20160502.11},
eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajpc.20160502.11},
abstract = {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.},
year = {2016}
}
TY - JOUR T1 - A New Mathematical Model for Calculating the Electronic Coupling of a B-DNA Molecule AU - Dale J. Igram AU - Jason W. Ribblett AU - Eric R. Hedin AU - Yong S. Joe Y1 - 2016/03/09 PY - 2016 N1 - https://doi.org/10.11648/j.ajpc.20160502.11 DO - 10.11648/j.ajpc.20160502.11 T2 - American Journal of Physical Chemistry JF - American Journal of Physical Chemistry JO - American Journal of Physical Chemistry SP - 17 EP - 25 PB - Science Publishing Group SN - 2327-2449 UR - https://doi.org/10.11648/j.ajpc.20160502.11 AB - 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. VL - 5 IS - 2 ER -
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