Simulation report
Technical information
General information
Name: Adenosine receptor a2a (apoform) (apoform)
PDB id: 5JTB
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
Ionic composition: Sodium ion (156 mM), Chloride (188 mM)
Number of molecules:
Water: 20354
POPC: 225
Chloride: 69
Sodium ion: 57
Adenosine receptor A2a: 1
Total number of atoms: 96394
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
Other molecules
