Molecular dynamics of DSB in nucleosome

These files contain the coordinate files (.gro) and compact trajectory files (.xtc) from the GROMACS runs of the nucleosome models O (experimental 1kx5), M1-M4 (model O with double strand breaks at various positions). Trajectories are compacted from the .trr files, by excluding water molecules and ions. Frames are stored each 40 ps for ~1 microsecond trajectories (~25,000 frames per .xtc file, ~2 Gb each).<br>PLOS submitted manuscript "Mechanical evolution of DNA double strand breaks in the nucleosome", by F. Cleri, F. Landuzzi and R. Blossey<br><br>本数据集包含核小体 (nucleosome) 模型O（实验结构1kx5）、M1-M4（携带不同位置DNA双链断裂的模型O）的GROMACS模拟所得的坐标文件（.gro格式）与压缩轨迹文件（.xtc格式）。 上述轨迹文件由原始.trr格式轨迹文件精简而来，已剔除水分子与离子。每条模拟轨迹时长约1微秒，采样间隔为40皮秒，单个.xtc文件约包含25000帧，单文件大小约2 Gb。 本数据集配套F. Cleri、F. Landuzzi与R. Blossey撰写的、已提交至PLOS的稿件《核小体内DNA双链断裂的力学演化》（Mechanical evolution of DNA double strand breaks in the nucleosome）。