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Simulation report

Technical information

General information

Name: 6lw5 apoform (apoform)

PDB id: 6LW5

Activation state: Active

Description: Classical unbiased (NVT ensemble) complex flexibility assay.

Submitted by: Oriol Canal, Universitat Pompeu Fabra

System setup

Solvent type: TIP3P

Membrane type: Homogeneous

Membrane composition: POPC

Ionic composition: Chloride (186 mM), Sodium ion (157 mM)

Number of molecules:

Water: 13441

POPC: 178

Chloride: 45

Sodium ion: 38

N-formyl peptide receptor 2: 1

Total number of atoms: 69420

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

Receptor

Visualization and trajectory sharing powered by NGL viewer and MDSrv

Open with GPCRmd Workbench

Mutations

No mutations found



Other molecules



Chloride

Specific State ID: 5154

(45 molecules)

Cl-


POPC

Specific State ID: 5152

(178 molecules)


Water

Specific State ID: 5151

(13441 molecules)

H2O


Sodium ion

Specific State ID: 5153

(38 molecules)

Na+


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