MDS trajectory files related to publication "Lorcaserin Analogs as α/β-Hydrolase Domain 6 Inhibitors"

Zipped archive (windows) containing Desmond simulation trajectories of ABHD6 with complexes or docked poses of studied ligands. Archive includes 2 simulated systems, of which each contains raw data of 5 replicas [1 us each] merged to single gromacs format xtc trajectory accompanied with topology cms-file. Solvent other than closest 200 around binding site have been removed. The procedure was aplied in order to reduced the size of the archive. However, the ions of the solvent buffer remained in the trajectories, which may affect to visualization. PyMOL scrip file optimized for the studied systems enclosed.