Supporting data for 'Key structural features, thermodynamics and kinetics along the pathway between active and inactive forms of thrombin'

<p>This data set contains the raw data used for the preparation of the manuscript &#39;Key structural features, thermodynamics and kinetics along the pathway between active and inactive forms of thrombin&#39;. It is separated into following parts:</p> <ul> <li>X-ray: Data used in the analysis of the PDB structures of thrombin, including a list of the PDB IDs, results of the PCA and values of the introduced features in the structures.</li> <li>cMD: Input parameters, topologies and starting coordinates of the five classical MD simulation that are based on different PDB structures, resulting trajectories, projection on X-ray PCA, RMSD values and values of the introduced features during the simulations.</li> <li>TMD: Input parameters, topologies and starting coordinates of the Targeted MD simulations, resulting trajectories, projection on X-ray PCA, RMSD values and values of the introduced features during the simulations.</li> <li>Seeded-Sims: Input parameters, topologies and starting coordinates of classical MD simulations that are started from cluster representatives of the TMD simulations and resulting trajectories.</li> <li>MSM: Values of the introduced features of the trajectories started from the TMD seeds, results of the TICA and of the denity-based clustering, representative structures of the states E, I1, I2 and E* and distribution of the introduced features in these states.</li> </ul> <p>A more detailed description of the included files can be found in the <em>README</em> files in each folder. Additional information about software versions can also be found there.</p>