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Simulation report

Technical information

General information

Name: Smoothened homolog (apoform) (apoform)

PDB id: 4N4W

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: 23600

POPC: 220

Chloride: 69

Sodium ion: 67

Smoothened homolog: 1

Total number of atoms: 106238

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: 4N4W
Smoothened homolog

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Open with GPCRmd Workbench


No mutations found

Other molecules


Specific State ID: 5152

(220 molecules)

Sodium ion

Specific State ID: 5153

(67 molecules)



Specific State ID: 5154

(69 molecules)



Specific State ID: 5151

(23600 molecules)