Simulation report
Technical information
General information
Name: Rhodopsin in complex with wrvoicvpiqqyto-lirrhrjnsa-n
PDB id: 6FK8
Activation state: Active
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 (156 mM), Chloride (192 mM)
Number of molecules:
Water: 15328
POPC: 169
Chloride: 53
Sodium ion: 43
(2~{r},3~{s})-3-azanyl-2-(4-chlorophenyl)-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one: 1
Rhodopsin: 1
Total number of atoms: 73974
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
(1 molecule)
Receptor
Mutations
No mutations found
Other molecules
(2~{r},3~{s})-3-azanyl-2-(4-chlorophenyl)-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one (orthosteric lig.)
Specific State ID: 5222(1 molecule)