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Simulation report

Technical information

General information

Name: M5 muscarinic acetylcholine receptor in complex with tiotropium

PDB id: 6OL9

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 (162 mM), Chloride (234 mM)

Number of molecules:

Water: 12334

POPC: 172

Chloride: 52

Sodium ion: 36

Tiotropium: 1

Muscarinic acetylcholine receptor M5: 1

Total number of atoms: 64844

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)

Tiotropium

(1 molecule)


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Open with GPCRmd Workbench

Mutations

No mutations found



Other molecules



POPC

Specific State ID: 5152

(172 molecules)


Sodium ion

Specific State ID: 5153

(36 molecules)

Na+


Chloride

Specific State ID: 5154

(52 molecules)

Cl-


Tiotropium (orthosteric lig.)

Specific State ID: 5291

(1 molecule)


Water

Specific State ID: 5151

(12334 molecules)

H2O