Conformational search of an H3 histone tail by using partial multicanonical MD

Ikebe, Kimiyoshi

DNA in eukaryotic cells is folded into a compact chromatin structure and stored in a nucleus. However, the chromatin is deformed when the DNA should work. The mechanism of the chromatin de- and re-formation is important for DNA functional regulation and it is noted that it is controlled by chemical modifications to histone tails, which is one of components of a chromatin. In the current study, I try to elucidate the mechanism by reproducing a state of an H3 histone tail, which is a kind of histone tails and has large conformational fluctuation, with a simulation technique, partial McMD. In this presentation, I first introduce about an importance of the histone tail study and partial McMD. Then, we explain a controversial point of partial McMD.