MD simulation trajectory of cannabidiol in the cannabinoid type 1 receptor

MD simulation trajectory of cannabidiol in the presence of an orthosteric THC and Rimonabant in the CB1R active and inactive conformations respectively.  The protein–ligand complexes were inserted in a POPC lipid bilayer and solvated in a TIP3 water box with Na+ and Cl- ions. Simulations were run with NAMD 2.9 software using periodic boundary conditions and Particle Mesh Ewald (PME) for long-range electrostatics. Total production time for the inactive and active receptor conformations were 25 ns and 50 ns respectively.