ERK2 WT, 55N, Q103M, and 55N-Q103M apo Folding@home simulations
Main project repository
Additional project documentation, data, and scripts can be found here:
https://github.com/choderalab/ERK-ancestral-materials
Trajectories without solvent
The following Folding@home projects were analyzed for the manuscript, and are made available here without solvent:
11730:
- RUN2: ERK2 WT
- RUN3: ERK2 55N (insertion)
- RUN4: ERK2 Q103M
- RUN5: ERK2 55N-Q103M
The trajectory files are formatted as run<RUN>-clone<CLONE>.h5, with <RUN> indexing a set of trajectories of a given system (WT or mutant) started from the same conformation and <CLONE> denoting different replicates initiated from the same structure but different initial velocities.
These trajectories are stored in MDTraj HDF5 format. This is a compact, platform-portable format that contains both topology information (atom names, connectivity, and residue information) and trajectory data. You can use the freely-available MDTraj package to convert to other popular trajectory formats.
