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@article{1214799,
author = {Dršata, Tomáš and Zgarbová, Marie and Špačková, Naděžda and Jurečka, Petr and Šponer, Jiří and Lankaš, Filip},
article_location = {Washington},
article_number = {21},
doi = {http://dx.doi.org/10.1021/jz501826q},
keywords = {MOLECULAR-DYNAMICS SIMULATIONS; MINOR-GROOVE BINDERS; PYRROLE-IMIDAZOLE POLYAMIDE; BASE-PAIR LEVEL; B-DNA; A-TRACTS; BINDING; DEFORMABILITY; PROTEIN; COMPLEXES},
language = {eng},
issn = {1948-7185},
journal = {Journal of Physical Chemistry Letters},
title = {Mechanical Model of DNA Allostery},
url = {http://pubs.acs.org/doi/abs/10.1021/jz501826q},
volume = {5},
year = {2014}
}
TY - JOUR
ID - 1214799
AU - Dršata, Tomáš - Zgarbová, Marie - Špačková, Naděžda - Jurečka, Petr - Šponer, Jiří - Lankaš, Filip
PY - 2014
TI - Mechanical Model of DNA Allostery
JF - Journal of Physical Chemistry Letters
VL - 5
IS - 21
SP - 3831-3835
EP - 3831-3835
PB - American Chemical Society
SN - 19487185
KW - MOLECULAR-DYNAMICS SIMULATIONS
KW - MINOR-GROOVE BINDERS
KW - PYRROLE-IMIDAZOLE POLYAMIDE
KW - BASE-PAIR LEVEL
KW - B-DNA
KW - A-TRACTS
KW - BINDING
KW - DEFORMABILITY
KW - PROTEIN
KW - COMPLEXES
UR - http://pubs.acs.org/doi/abs/10.1021/jz501826q
L2 - http://pubs.acs.org/doi/abs/10.1021/jz501826q
N2 - The importance of allosteric effects in DNA is becoming increasingly appreciated, but the underlying mechanisms remain poorly understood. In this work, we propose a general modeling framework to study DNA allostery. We describe DNA in a coarse-grained manner by intra-base pair and base pair step coordinates, complemented by groove widths. Quadratic deformation energy is assumed, yielding linear relations between the constraints and their effect. Model parameters are inferred from standard unrestrained, explicit-solvent molecular dynamics simulations of naked DNA. We applied the approach to study minor groove binding of diamidines and pyrrole-imidazole polyamides. The predicted DNA bending is in quantitative agreement with experiment and suggests that diamidine binding to the alternating TA sequence brings the DNA closer to the A-tract conformation, with potentially important functional consequences. The approach can be readily applied to other allosteric effects in DNA and generalized to model allostery in various molecular systems. [GRAPHICS]
ER -
DRŠATA, Tomáš, Marie ZGARBOVÁ, Naděžda ŠPAČKOVÁ, Petr JUREČKA, Jiří ŠPONER and Filip LANKAŠ. Mechanical Model of DNA Allostery. \textit{Journal of Physical Chemistry Letters}. Washington: American Chemical Society, 2014, vol.~5, No~21, p.~3831-3835. ISSN~1948-7185. Available from: https://dx.doi.org/10.1021/jz501826q.
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