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Simulation report

Technical information

General information

Name: Smoothened homolog/soluble cytochrome b562 chimeric protein (apoform) (apoform)

PDB id: 4QIM

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 (158 mM), Chloride (162 mM)

Number of molecules:

Water: 28183

POPC: 227

Chloride: 82

Sodium ion: 80

Smoothened homolog: 1

Total number of atoms: 120951

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


PDB id: 4QIM
Smoothened homolog

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Open with GPCRmd Workbench


No mutations found

Other molecules


Specific State ID: 5152

(227 molecules)

Sodium ion

Specific State ID: 5153

(80 molecules)



Specific State ID: 5154

(82 molecules)



Specific State ID: 5151

(28183 molecules)