Simulation report
Technical information
General information
Name: A2a adenosine receptor in complex with theophylline
PDB id: 5MZJ
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: CLR (1.3%), POPC (98.7%)
Ionic composition: Sodium ion (161 mM), Chloride (196 mM)
Number of molecules:
Water: 18999
POPC: 224
Chloride: 67
Sodium ion: 55
Cholesterol: 3
Aerolate iii: 1
Adenosine receptor A2a: 1
Total number of atoms: 92434
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
