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Simulation report

Technical information

General information

Name: Glucagon-like peptide 1 receptor in complex with myzidyjmnwejmc-qhcpkhfhsa-n

PDB id: 6KJV

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 (168 mM)

Number of molecules:

Water: 26389

POPC: 322

Chloride: 80

Sodium ion: 74

CHEMBL3648185: 1

Glucagon-like peptide 1 receptor: 1

Total number of atoms: 127617

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

Orthosteric ligand(s)

Chembl3648185

(1 molecule)


Receptor

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Open with GPCRmd Workbench

Mutations

No mutations found



Other molecules



POPC

Specific State ID: 5152

(322 molecules)


Sodium ion

Specific State ID: 5153

(74 molecules)

Na+


Chloride

Specific State ID: 5154

(80 molecules)

Cl-


CHEMBL3648185 (orthosteric lig.)

Specific State ID: 5190

(1 molecule)


Water

Specific State ID: 5151

(26389 molecules)

H2O