Simulation report
Technical information
General information
Name: Human a2a adenosine receptor t4l chimera in complex with zothaebawxwvid-hxefrtelsa-n
PDB id: 5WF6
Activation state: Intermediate
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 (157 mM), Chloride (182 mM)
Number of molecules:
Water: 26584
POPC: 224
Chloride: 87
Sodium ion: 75
Unii-8l3oaj1r5a: 1
Adenosine receptor A2a: 1
Total number of atoms: 115092
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
Other molecules
