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Dramatic changes in DNA conductance with stretching: structural polymorphism at a critical extension

Bag, Saientan and Mogurampelly, Santosh and Goddard, William A., III and Maiti, Prabal K. (2016) Dramatic changes in DNA conductance with stretching: structural polymorphism at a critical extension. Nanoscale, 8 (35). pp. 16044-16052. ISSN 2040-3372. doi:10.1039/C6NR03418G.

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In order to interpret recent experimental studies of the dependence of conductance of ds-DNA as the DNA is pulled from the 3′end1–3′end2 ends, which find a sharp conductance jump for a very short (4.5%) stretching length, we carried out multiscale modeling to predict the conductance of dsDNA as it is mechanically stretched to promote various structural polymorphisms. We calculate the current along the stretched DNA using a combination of molecular dynamics simulations, non-equilibrium pulling simulations, quantum mechanics calculations, and kinetic Monte Carlo simulations. For 5′end1–5′end2 attachments we find an abrupt jump in the current within a very short stretching length (6 Å or 17%) leading to a melted DNA state. In contrast, for 3′end1–3′end2 pulling it takes almost 32 Å (84%) of stretching to cause a similar jump in the current. Thus, we demonstrate that charge transport in DNA can occur over stretching lengths of several nanometers. We find that this unexpected behaviour in the B to S conformational DNA transition arises from highly inclined base pair geometries that result from this pulling protocol. We found that the dramatically different conductance behaviors for two different pulling protocols arise from how the hydrogen bonds of DNA base pairs break.

Item Type:Article
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URLURL TypeDescription Paper
Goddard, William A., III0000-0003-0097-5716
Maiti, Prabal K.0000-0002-9956-1136
Additional Information:© 2016 The Royal Society of Chemistry. Received 27th April 2016, Accepted 7th August 2016. First published online 08 Aug 2016. We thank DST, India for financial support. We thank Dr Andres Jaramillo-Botero for helpful discussions. Support for WAG was from NSF EFRI-1332411.
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Department of Science and Technology (India)UNSPECIFIED
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Issue or Number:35
Record Number:CaltechAUTHORS:20160824-100209702
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Official Citation:Dramatic changes in DNA conductance with stretching: structural polymorphism at a critical extension Saientan Bag, Santosh Mogurampelly, William A. Goddard III and Prabal K. Maiti Nanoscale, 2016,8, 16044-16052 DOI: 10.1039/C6NR03418G
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:69894
Deposited By: Ruth Sustaita
Deposited On:24 Aug 2016 21:35
Last Modified:11 Nov 2021 04:21

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