Simulation report
Technical information
General information
Name: Fusion protein of beta-2 adrenergic receptor and t4 lysozyme in complex with 1-(isopropylamino)-3-(1-naphthyloxy)-2-propanol
PDB id: 6PS5
Activation state: Inactive
Description: Classical unbiased (NVT ensemble) complex flexibility assay.
Submitted by: GPCRmd community
System setup
Solvent type: TIP3P
Membrane type: Homogeneous
Membrane composition: POPC (99.5%), CLR (0.5%)
Ionic composition: Sodium ion (159 mM), Chloride (186 mM)
Number of molecules:
Water: 19967
POPC: 197
Chloride: 67
Sodium ion: 57
CHEMBL452861: 1
Cholesterol: 1
Beta-2 adrenergic receptor: 1
Total number of atoms: 91650
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
