Simulation report
Technical information
General information
Name: 5-hydroxytryptamine receptor 1b in complex with rljfticutyvzdg-sfhvurjksa-n
PDB id: 5V54
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 (161 mM), Chloride (201 mM)
Number of molecules:
Water: 15184
POPC: 186
Chloride: 55
Sodium ion: 44
CHEMBL428892: 1
5-hydroxytryptamine receptor 1B: 1
Total number of atoms: 75470
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
