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Simulation report

Technical information

General information

Name: Fusion protein of melatonin receptor type 1a and glga glycogen synthase in complex with ofclaryybgkchn-uhfffaoysa-n

PDB id: 6PS8

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 (218 mM)

Number of molecules:

Water: 16837

POPC: 230

Chloride: 66

Sodium ion: 48

CHEMBL15060: 1

Melatonin receptor type 1A: 1

Total number of atoms: 86464

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


Orthosteric ligand(s)


(1 molecule)


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Open with GPCRmd Workbench


No mutations found

Other molecules


Specific State ID: 5152

(230 molecules)

CHEMBL15060 (orthosteric lig.)

Specific State ID: 5217

(1 molecule)


Specific State ID: 5154

(66 molecules)



Specific State ID: 5151

(16837 molecules)


Sodium ion

Specific State ID: 5153

(48 molecules)