PBMetaD simulations of Histatin5 with a99SB-disp at different temperatures

Molecular dynamics simulations of the 24 residues peptide Histatin 5. Simulations are performed at 283 K, 293 K, 310 K and 323 K with the a99SB-disp force field and its water. Parallel-bias metadynamics is used to accelerate the sampling of the radius of gyration and of backbone dihedrals.

针对24残基肽组氨酸蛋白5（Histatin 5）的分子动力学模拟数据集。本模拟在283 K、293 K、310 K及323 K温度下开展，采用a99SB-disp力场及其配套水模型。模拟过程使用平行偏置元动力学（Parallel-bias metadynamics）加速回旋半径与主链二面角的构象采样。