Simulation report
Technical information
General information
Name: Chemokine receptor ccr5 (apoform)
PDB id: 6AKY
Activation state: Inactive
Description: Classical unbiased (NVT ensemble) complex flexibility assay.
Submitted by: Brian Medel, IMIM
System setup
Solvent type: TIP3P
Membrane type: Homogeneous
Membrane composition: POPC
Ionic composition: Chloride (214 mM), Sodium ion (156 mM)
Number of molecules:
Water: 13531
POPC: 165
Chloride: 52
Sodium ion: 38
C-C chemokine receptor type 5: 1
Total number of atoms: 67733
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
Receptor
PDB id: 6AKY
C-C chemokine receptor type 5
Mutations
No mutations found
