Simulation report
Technical information
General information
Name: Cannabinoid receptor 1 in complex with szdvfuzkfpgyek-wojbjxkfsa-n
PDB id: 5XRA
Activation state: Active
Description: Classical unbiased (NVT ensemble) complex flexibility assay.
Submitted by: GPCRmd community
System setup
Solvent type: TIP3P
Membrane type: Homogeneous
Membrane composition: CLR (0.5%), POPC (99.5%)
Ionic composition: Sodium ion (155 mM), Chloride (246 mM)
Number of molecules:
Water: 14681
POPC: 193
Chloride: 65
Sodium ion: 41
Cholesterol: 1
CHEMBL1683648: 1
Cannabinoid receptor 1: 1
Total number of atoms: 75000
Simulation details
Software and version: ACEMD3, GPUGRID
Forcefield and version: CHARMM, c36 Jul 2020
Time step : 4.0 fs
Delta : 0.2 ns
Replicates: 3
Accumulated simulation time: 1.5 µs
Additonal parameters: Available at "Simulation protocol & starting files"
Simulation components
Ligands
Receptor
Mutations
No mutations found
