Coarse-Grained MD Trajectories of GPCR-Cholesterol Systems for the CHAMP Protocol

Coarse-Grained Molecular Dynamics (CG-MD) trajectories corresponding to two structures of the cannabinoid receptor 1 (CB1). One system corresponds to CB1 embedded in a POPC:cholesterol membrane, while the other contains the CB1 receptor bound to THC embedded in a POPC membrane mixed with the negative allosteric modulator Org27569.

Each directory includes the output trajectories after processing the structures using the Cholesterol Hotspot Automated Mapping Protocol (CHAMP, publicly available at the Urbino CAMD GitHub). The files provided are a reduced version of the originals where only relevant atoms (protein and cholesterol or Org27569) were retained for sharing purposes, and provide enough data to analyze them as indicated by the CHAMP method.

The starting atomistic structures that were processed are also provided, as well as the original Martini topologies and GROMACS .mdp files which led to the equilibration and simulation of the systems built.