Simulation report
Technical information
General information
Name: Beta-2 adrenergic receptor in complex with 6-bromo-n~2~-phenylquinazoline-2,4-diamine
PDB id: 6OBA
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 (99.1%), CLR (0.9%)
Ionic composition: Sodium ion (160 mM), Chloride (194 mM)
Number of molecules:
Water: 19480
POPC: 229
Chloride: 68
Sodium ion: 56
Cholesterol: 2
(-)-alprenolol: 1
6-bromo-n~2~-phenylquinazoline-2,4-diamine: 1
Beta-2 adrenergic receptor: 1
Total number of atoms: 94583
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
