This protein was simulated without its cocrystallized ligand. Simulation time was 1 microsecond. The protein was parametrized using ff19SB and OPC water. Trajectories are shared as dcd charms file
This data contains the geometries, energies, frequency, solvent, and PES scan calculations. The files are compressed as tarballs.MD.tar.gz and warehouse.tar.gz contain preliminary data and test calcul