EN2 simulation with amber99SB-ILDN (5 replicas)

MD simulations of EN2 (residues 145-259) with amber99SB-ILDN force field. Five replicas from different starting structures were taken from 5 different timepoints (10 ps, 250 ns, 500 ns, 750 ns, 1000 ns) of a previously published MD trajectory starting from a fully extended linker (Kiirikki, M. Anne; Ollila, O. H. Samuli. (2020). EN2(143-259) simulation with Amber ff03ws [Data set]. Zenodo. https://doi.org/10.5281/zenodo.3778216). Simulations were run wtih 40 mM NaCl at 303 K. The trajectory has a saving frequency of 10 ps.

采用amber99SB-ILDN力场（amber99SB-ILDN force field）开展的EN2（残基145-259）分子动力学（Molecular Dynamics, MD）模拟。本数据集包含5个独立复本，其起始结构取自已发表的一条以完全伸展连接肽为初始构象的MD轨迹的5个不同时间点：10 ps、250 ns、500 ns、750 ns及1000 ns，该原始数据集相关文献为：Kiirikki, M. Anne; Ollila, O. H. Samuli. (2020). EN2(143-259) simulation with Amber ff03ws [Data set]. Zenodo. https://doi.org/10.5281/zenodo.3778216。本次模拟在303 K温度下、40 mM氯化钠（NaCl）溶液体系中进行，轨迹文件的帧保存频率为10 ps。