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Detection of defective DNA in carbon nanotubes by combined molecular dynamics/tight-binding technique

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3 Author(s)
Xu, Yang ; University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA ; Mi, Xiaobing ; Aluru, N.R.

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A tight-binding method combined with molecular dynamics (MD) is used to investigate the electrostatic signals generated by DNA segments inside short semiconducting single-wall carbon nanotubes (CNTs). The trajectories of DNA, ions, and waters, obtained from MD, are used in the tight-binding method to compute the electrostatic potential. The electrostatic signals indicate that when the DNA translocates through the CNT, it is possible to identify the total number of base pairs and the relative positions of the defective base pairs in DNA chains. Our calculations suggest that it is possible to differentiate Dickerson and hairpin DNA structures by comparing the signals.

Published in:

Applied Physics Letters  (Volume:95 ,  Issue: 11 )

Date of Publication:

Sep 2009

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