Simulation report
Technical information
General information
Name: Prostaglandin d2 receptor 2 in complex with fevipiprant
PDB id: 6D26
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 (161 mM), Chloride (207 mM)
Number of molecules:
Water: 18293
POPC: 228
Chloride: 68
Sodium ion: 53
Fevipiprant: 1
Prostaglandin D2 receptor 2: 1
Total number of atoms: 90810
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
