Sequence-dependent nucleosome sliding in rotation-coupled and uncoupled modes revealed by molecular simulations.
While nucleosome positioning on eukaryotic genome play important roles for genetic regulation, molecular mechanisms of nucleosome positioning and sliding along DNA are not well understood. Here we investigated thermally-activated spontaneous nucleosome sliding mechanisms developing and applying a co...
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2017-12-01
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doaj-5651a741c70845d89102de992111a6f12020-11-24T21:49:06ZengPublic Library of Science (PLoS)PLoS Computational Biology1553-734X1553-73582017-12-011312e100588010.1371/journal.pcbi.1005880Sequence-dependent nucleosome sliding in rotation-coupled and uncoupled modes revealed by molecular simulations.Toru NiinaGiovanni B BrandaniCheng TanShoji TakadaWhile nucleosome positioning on eukaryotic genome play important roles for genetic regulation, molecular mechanisms of nucleosome positioning and sliding along DNA are not well understood. Here we investigated thermally-activated spontaneous nucleosome sliding mechanisms developing and applying a coarse-grained molecular simulation method that incorporates both long-range electrostatic and short-range hydrogen-bond interactions between histone octamer and DNA. The simulations revealed two distinct sliding modes depending on the nucleosomal DNA sequence. A uniform DNA sequence showed frequent sliding with one base pair step in a rotation-coupled manner, akin to screw-like motions. On the contrary, a strong positioning sequence, the so-called 601 sequence, exhibits rare, abrupt transitions of five and ten base pair steps without rotation. Moreover, we evaluated the importance of hydrogen bond interactions on the sliding mode, finding that strong and weak bonds favor respectively the rotation-coupled and -uncoupled sliding movements.http://europepmc.org/articles/PMC5728581?pdf=render |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Toru Niina Giovanni B Brandani Cheng Tan Shoji Takada |
spellingShingle |
Toru Niina Giovanni B Brandani Cheng Tan Shoji Takada Sequence-dependent nucleosome sliding in rotation-coupled and uncoupled modes revealed by molecular simulations. PLoS Computational Biology |
author_facet |
Toru Niina Giovanni B Brandani Cheng Tan Shoji Takada |
author_sort |
Toru Niina |
title |
Sequence-dependent nucleosome sliding in rotation-coupled and uncoupled modes revealed by molecular simulations. |
title_short |
Sequence-dependent nucleosome sliding in rotation-coupled and uncoupled modes revealed by molecular simulations. |
title_full |
Sequence-dependent nucleosome sliding in rotation-coupled and uncoupled modes revealed by molecular simulations. |
title_fullStr |
Sequence-dependent nucleosome sliding in rotation-coupled and uncoupled modes revealed by molecular simulations. |
title_full_unstemmed |
Sequence-dependent nucleosome sliding in rotation-coupled and uncoupled modes revealed by molecular simulations. |
title_sort |
sequence-dependent nucleosome sliding in rotation-coupled and uncoupled modes revealed by molecular simulations. |
publisher |
Public Library of Science (PLoS) |
series |
PLoS Computational Biology |
issn |
1553-734X 1553-7358 |
publishDate |
2017-12-01 |
description |
While nucleosome positioning on eukaryotic genome play important roles for genetic regulation, molecular mechanisms of nucleosome positioning and sliding along DNA are not well understood. Here we investigated thermally-activated spontaneous nucleosome sliding mechanisms developing and applying a coarse-grained molecular simulation method that incorporates both long-range electrostatic and short-range hydrogen-bond interactions between histone octamer and DNA. The simulations revealed two distinct sliding modes depending on the nucleosomal DNA sequence. A uniform DNA sequence showed frequent sliding with one base pair step in a rotation-coupled manner, akin to screw-like motions. On the contrary, a strong positioning sequence, the so-called 601 sequence, exhibits rare, abrupt transitions of five and ten base pair steps without rotation. Moreover, we evaluated the importance of hydrogen bond interactions on the sliding mode, finding that strong and weak bonds favor respectively the rotation-coupled and -uncoupled sliding movements. |
url |
http://europepmc.org/articles/PMC5728581?pdf=render |
work_keys_str_mv |
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_version_ |
1725889504091308032 |