Simulation report
Technical information
General information
Name: Free fatty acid receptor 1 (apoform) (apoform)
PDB id: 5KW2
Activation state: Intermediate
Description: Classical unbiased (NVT ensemble) complex flexibility assay.
Submitted by: GPCRmd community
System setup
Solvent type: TIP3P
Membrane type: Homogeneous
Membrane composition: POPC
Ionic composition: Sodium ion (159 mM), Chloride (212 mM)
Number of molecules:
Water: 10478
POPC: 137
Chloride: 40
Sodium ion: 30
Free fatty acid receptor 1: 1
Total number of atoms: 54118
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
Mutations
No mutations found
