Simulation report
Technical information
General information
Name: A2a adenosine receptor a2ar-star2-bril (apoform)
PDB id: 5N2R
Activation state: Inactive
Description: Classical unbiased (NVT ensemble) complex flexibility assay.
Submitted by: Brian Medel, IMIM
System setup
Solvent type: TIP3P
Membrane type: Homogeneous
Membrane composition: POPC
Ionic composition: Chloride (187 mM), Sodium ion (157 mM)
Number of molecules:
Water: 18447
POPC: 200
Chloride: 62
Sodium ion: 52
Adenosine receptor A2a: 1
Total number of atoms: 87309
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
PDB id: 5N2R
Adenosine receptor A2a
Mutations
No mutations found
