Molecular dynamics trajectories of protein folding
收藏NIAID Data Ecosystem2026-03-13 收录
下载链接：
https://zenodo.org/record/6326528
下载链接
链接失效反馈官方服务：
资源简介：
Molecular dynamics trajectories of protein folding are deposited for educational purposes.
Currently, the following trajectories are available:
Chignolin (five independent NVT simulations up to 1.5 micro-sec):
`movie.pse` is a PyMOL session file of MD trajectories.
`movie.mp4` is a movie file that shows you how a protein folds during simulation.
xtc files (Gromacs compressed format) and corresponding tpr files.
gro files for movie making
Computational setting
Amber ff99SB-ILDN for protein (Lindorff-Larsen, K. et al. Improved side-chain torsion potentials for the Amber ff99SB protein force field. Proteins 78, 1950–1958 (2010))
TIP3P water model
0.1 M salt concentration
NVT ensemble at 300 K with V-rescale thermostat (Bussi, G., Donadio, D. & Parrinello, M. Canonical sampling through velocity rescaling. J. Chem. Phys. 126, 014101 (2007))
Time step : 2 fs
gromacs-2020.6
创建时间：
2022-03-13
