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# 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][1]. 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][2] package to convert to other popular trajectory formats. [1]: http://mdtraj.org/latest/hdf5_format.html [2]: http://mdtraj.org
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