Memory kernel extraction and mean first-passage time for fast-folding proteins (Q - trajectories)
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下载链接：
https://zenodo.org/record/8120999
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资源简介：
Fraction of native contacts reaction coordinate (Q) trajectories for the 8 proteins that appear in the Dalton et. al. PNAS 2023. For the original all-atom data from which the Q(t) were calculated, contact the group of David E. Shaw at Shaw Research (see the paper - K. Lindorff-Larsen, S. Piana, R. O. Dror, D. E. Shaw, How fast-folding proteins fold. Science 334, 517–520 (2011))
Data contains:
- Q(t) trajectories for 8 proteins
- Corresponding free energy profiles
Example analysis codes (written in C++) are included for:
- Free energy calculation
- Mean first-passage times
- Velocity-velocity correlation function and position-force correlation function calculations, needed for memory kernel extraction
- Memory kernel extraction (see Ayaz et. al. PNAS 2021)
创建时间：
2023-07-06
