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Journal of Chemical Physics / Volume 129 / Issue 13 / COMMUNICATIONS

J. Chem. Phys. 129, 131101 (2008); doi:10.1063/1.2985612 (5 pages)

Conformational dependence of DNA ballistic conductivity

E. B. Starikov1, A. Quintilla1, K. H. Lee2, and W. Wenzel1

1Forschungszentrum Karlsruhe, Institut für Nanotechnologie, P. O. Box 3640, D-76021 Karlsruhe, Germany
2Computational Science Center, Korean Institute of Science and Technology, Seoul, 136–791, Republic of Korea

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(Received 21 May 2008; accepted 27 August 2008; published online 7 October 2008)

With the atomistic Kubo–Verges method we calculate the ballistic conductance of various conformers of DNA (A,B,Z), as well as intermediate and composite conformations, using experimental structures and model complexes. For duplexes with 6 and 15 base pairs, we find that the valence band conductivity near the Fermi edge varies dramatically between the different conformations, most notably for the B-to-Z transition. The latter conductivity differences are largely unchanged both in the presence and in the absence of trimethylthiol linkers between DNA and gold electrodes in vacuo, but become much less drastic when explicit molecular dynamics and water-counterion surrounding of B- and Z-DNA are taken into account. Based on atomistic structural models, we argue that changes in the electrostatic energy in the presence of an applied external electric field can induce conformational switching that may be exploited in novel DNA-based memory devices of high packing density.

© 2008 American Institute of Physics

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KEYWORDS and PACS

Keywords

ballistic transport, bioelectric phenomena, DNA, electrostatics, Fermi level, gold, molecular biophysics, molecular configurations, molecular dynamics method

PACS

ARTICLE DATA

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http://link.aip.org/link/doi/10.1063/1.2985612

PUBLICATION DATA

ISSN:

0021-9606 (print)  
1089-7690 (online)

Publisher:

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
    R. G. Endres, D. L. Cox, and R. R. P. Singh, Rev. Mod. Phys. 76, 195 (2004).

    F. L. Gervasio, P. Carloni, and M. Parrinello, Phys. Rev. Lett. 89, 108102 (2002).

    F. L. Gervasio, A. Laio, M. Parrinello, and M. Boero, Phys. Rev. Lett. 94, 158103 (2005).

    J. Heurich, J. C. Cuevas, W. Wenzel, and G. Schön, Phys. Rev. Lett. 88, 256803 (2002).


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