Simulation report
Technical information
General information
Name: Chimera protein of human 5-hydroxytryptamine receptor 2b and e. coli soluble cytochrome b562 in complex with ergotamine
PDB id: 4NC3
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 (99.4%), CLR (0.6%)
Ionic composition: Sodium ion (159 mM), Chloride (186 mM)
Number of molecules:
Water: 14013
POPC: 167
Chloride: 47
Sodium ion: 40
ERGOTAMINE: 1
Cholesterol: 1
5-hydroxytryptamine receptor 2B: 1
Total number of atoms: 69501
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
