Simulation report
Technical information
General information
Name: Beta 2 adrenergic receptor and carazolol
PDB id: 2R4R
Activation state: Inactive
Description: Classical unbiased (NVT ensemble) complex flexibility assay.
Submitted by: GPCR drug discovery group (Pompeu Fabra University)
System setup
Solvent type: TIP3P
Membrane type: Homogeneous
Membrane composition: POPC
Ionic composition: Chloride (193 mM), Sodium ion (157 mM)
Number of molecules:
Water: 12352
POPC: 143
Chloride: 43
Sodium ion: 35
(s)-carazolol: 1
Beta-2 adrenergic receptor: 1
Total number of atoms: 61111
Simulation details
Software and version: ACEMD, 3203
Forcefield and version: CHARMM, 36
Time step : 4.0 fs
Delta : 0.1 ns
Replicates: 1
Accumulated simulation time: 0.0201 µs
Simulation components
Ligands
Receptor
PDB id: 2R4R
Beta-2 adrenergic receptor
Mutations
No mutations found
