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<h1>ERK2 WT, 55N, Q103M, and 55N-Q103M apo Folding@home simulations</h1> <h2>Main project repository</h2> <p>Additional project documentation, data, and scripts can be found here:</p> <p><a href="https://github.com/choderalab/ERK-ancestral-materials" rel="nofollow">https://github.com/choderalab/ERK-ancestral-materials</a></p> <h2>Trajectories without solvent</h2> <p>The following Folding@home projects were analyzed for the manuscript, and are made available here without solvent:</p> <p>11730:</p> <ul> <li>RUN2: ERK2 WT</li> <li>RUN3: ERK2 55N (insertion)</li> <li>RUN4: ERK2 Q103M</li> <li>RUN5: ERK2 55N-Q103M</li> </ul> <p>The trajectory files are formatted as <code>run&lt;RUN&gt;-clone&lt;CLONE&gt;.h5</code>, with <code>&lt;RUN&gt;</code> indexing a set of trajectories of a given system (WT or mutant) started from the same conformation and <code>&lt;CLONE&gt;</code> denoting different replicates initiated from the same structure but different initial velocities.</p> <p>These trajectories are stored in <a href="http://mdtraj.org/latest/hdf5_format.html" rel="nofollow">MDTraj HDF5 format</a>. 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 <a href="http://mdtraj.org" rel="nofollow">MDTraj</a> package to convert to other popular trajectory formats.</p>
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