@misc{oai:repo.qst.go.jp:00075592,
 author = {Kono, Hidetoshi and Sakuraba, Shun and Ishida, Hisashi and Kono, Hidetoshi and Sakuraba, Shun and Ishida, Hisashi},
 month = {Apr},
 note = {Nucleosomes create the diverse conformations of chromatin by the intra- and inter-nucleosome interactions. The key factors are the unwrapping of DNA and the unstacking of nucleosomes. We investigated the energetics using all-atom molecular dynamics simulations with an enhanced sampling method on a large scale.
As for the intra-nucleosomal interaction, free energy for unwrapping the outer superhelical turn of the nucleosomal DNA is about 11.5 kcal/mol, which agrees well with values obtained in single molecule experiments. At one end of the DNA, the first five bps unwrap, after which the next five bps unwrap at the same end with little increase in the free energy. The unwrapping then starts at the other end of the DNA, where 10 bps are unwrapped. At this point, further 15 bps unwrap at either end. The unwrapping of the outer superhelical turn is completed when the other end of the DNA unwraps. A detailed analysis of the free energy profile revealed a variety of conformational states, indicating there are many potential paths to outer superhelical turn unwrapping, but the dominant path is likely to be asymmetric.
…　略, Biophysical Society Thematic Meeting, Les Houches 2019},
 title = {Energetics of unwrapping and unstacking of nucleosomes studied by all-atom molecular dynamics simulations},
 year = {2019}
}