@article{ISI:000382839100026,
 abstract = {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 angstrom or 17%)
leading to a melted DNA state. In contrast, for 3'end1-3'end2 pulling it
takes almost 32 angstrom (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.},
 author = {Bag, Saientan and Mogurampelly, Santosh and Goddard, III, William A. and
Maiti, Prabal K.},
 doi = {10.1039/c6nr03418g},
 eissn = {2040-3372},
 issn = {2040-3364},
 journal = {NANOSCALE},
 month = {SEP 21},
 number = {35},
 orcid-numbers = {Mogurampelly, Santosh/0000-0002-3145-4377
Maiti, Prabal/0000-0002-9956-1136},
 pages = {16044-16052},
 researcherid-numbers = {Mogurampelly, Santosh/D-3610-2011
Maiti, Prabal/B-6335-2009},
 times-cited = {11},
 title = {Dramatic changes in DNA conductance with stretching: structural
polymorphism at a critical extension},
 unique-id = {ISI:000382839100026},
 volume = {8},
 year = {2016}
}