Simulation report
Technical information
General information
Name: Adenosine receptor a2a (apoform) (apoform)
PDB id: 5UIG
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 (158 mM), Chloride (189 mM)
Number of molecules:
Water: 19366
POPC: 228
Chloride: 66
Sodium ion: 55
Adenosine receptor A2a: 1
Total number of atoms: 93822
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
Table of simulated mutations
(Mutations shown in blue at the viewer)
| Residue ID | Residue seq. position | Generic num. | From | To |
|---|---|---|---|---|
| 154 | 154 | - | N | A |
