| PASI, Marco, John H. MADDOCKS, David BEVERIDGE, Thomas C. BISHOP, David A. CASE, Thomas CHEATHAM III., Pablo D. DANS, B. JAYARAM, Filip LANKAŠ, Charles LAUGHTON, Jonathan MITCHELL, Roman OSMAN, Modesto OROZCO, Alberto PÉREZ, Daiva PETKEVIČIÜTÉ, Naďa ŠPAČKOVÁ, Jiří ŠPONER, Krystyna ZAKRZEWSKA and Richard LAVERY. muABC: a systematic microsecond molecular dynamics study of tetranucleotide sequence effects in B-DNA. Nucleic Acids Research. Oxford: Oxford University Press, 2014, vol. 42, No 19, p. 12272-12283. ISSN 0305-1048. Available from: https://dx.doi.org/10.1093/nar/gku855. |
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@article{1214804,
author = {Pasi, Marco and Maddocks, John H. and Beveridge, David and Bishop, Thomas C. and Case, David A. and Cheatham III., Thomas and Dans, Pablo D. and Jayaram, B. and Lankaš, Filip and Laughton, Charles and Mitchell, Jonathan and Osman, Roman and Orozco, Modesto and Pérez, Alberto and Petkevičiüté, Daiva and Špačková, Naďa and Šponer, Jiří and Zakrzewska, Krystyna and Lavery, Richard},
article_location = {Oxford},
article_number = {19},
doi = {http://dx.doi.org/10.1093/nar/gku855},
keywords = {BASE-PAIR; RECOGNITION; CONFORMATIONS; SIMULATIONS; BACKBONE; STEPS; OLIGONUCLEOTIDES; FLUCTUATIONS; FLEXIBILITY; DODECAMER},
language = {eng},
issn = {0305-1048},
journal = {Nucleic Acids Research},
title = {muABC: a systematic microsecond molecular dynamics study of tetranucleotide sequence effects in B-DNA},
url = {http://nar.oxfordjournals.org/content/early/2014/09/26/nar.gku855.full},
volume = {42},
year = {2014}
}
TY - JOUR
ID - 1214804
AU - Pasi, Marco - Maddocks, John H. - Beveridge, David - Bishop, Thomas C. - Case, David A. - Cheatham III., Thomas - Dans, Pablo D. - Jayaram, B. - Lankaš, Filip - Laughton, Charles - Mitchell, Jonathan - Osman, Roman - Orozco, Modesto - Pérez, Alberto - Petkevičiüté, Daiva - Špačková, Naďa - Šponer, Jiří - Zakrzewska, Krystyna - Lavery, Richard
PY - 2014
TI - muABC: a systematic microsecond molecular dynamics study of tetranucleotide sequence effects in B-DNA
JF - Nucleic Acids Research
VL - 42
IS - 19
SP - 12272-12283
EP - 12272-12283
PB - Oxford University Press
SN - 03051048
KW - BASE-PAIR
KW - RECOGNITION
KW - CONFORMATIONS
KW - SIMULATIONS
KW - BACKBONE
KW - STEPS
KW - OLIGONUCLEOTIDES
KW - FLUCTUATIONS
KW - FLEXIBILITY
KW - DODECAMER
UR - http://nar.oxfordjournals.org/content/early/2014/09/26/nar.gku855.full
L2 - http://nar.oxfordjournals.org/content/early/2014/09/26/nar.gku855.full
N2 - We present the results of microsecond molecular dynamics simulations carried out by the ABC group of laboratories on a set of B-DNA oligomers containing the 136 distinct tetranucleotide base sequences. We demonstrate that the resulting trajectories have extensively sampled the conformational space accessible to B-DNA at room temperature. We confirm that base sequence effects depend strongly not only on the specific base pair step, but also on the specific base pairs that flank each step. Beyond sequence effects on average helical parameters and conformational fluctuations, we also identify tetranucleotide sequences that oscillate between several distinct conformational substates. By analyzing the conformation of the phosphodiester backbones, it is possible to understand for which sequences these substates will arise, and what impact they will have on specific helical parameters.
ER -
PASI, Marco, John H. MADDOCKS, David BEVERIDGE, Thomas C. BISHOP, David A. CASE, Thomas CHEATHAM III., Pablo D. DANS, B. JAYARAM, Filip LANKAŠ, Charles LAUGHTON, Jonathan MITCHELL, Roman OSMAN, Modesto OROZCO, Alberto PÉREZ, Daiva PETKEVIČIÜTÉ, Naďa ŠPAČKOVÁ, Jiří ŠPONER, Krystyna ZAKRZEWSKA and Richard LAVERY. muABC: a systematic microsecond molecular dynamics study of tetranucleotide sequence effects in B-DNA. \textit{Nucleic Acids Research}. Oxford: Oxford University Press, 2014, vol.~42, No~19, p.~12272-12283. ISSN~0305-1048. Available from: https://dx.doi.org/10.1093/nar/gku855.
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