Simulation report

Technical information

General information

Name: Muscarinic acetylcholine receptor m2 in complex with quinuclidinyl benzilate

PDB id: 3UON.A

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: Chloride (221 mM), Sodium ion (162 mM)

Number of molecules:

Water: 15812

POPC: 200

Chloride: 63

Sodium ion: 46

QUINUCLIDINYL BENZILATE: 1

Muscarinic acetylcholine receptor M2: 1

Total number of atoms: 79232

Simulation details

Software and version: ACEMD, GPUGRID

Forcefield and version: CHARMM, 36m Feb 2016

Time step : 4.0 fs

Delta : 0.2 ns

Replicates: 3

Accumulated simulation time: 1.35 µs

Additonal parameters: Available at "Simulation protocol & starting files"



References

Ismael Rodríguez-Espigares, Mariona Torrens-Fontanals, et al.. 2020. GPCRmd uncovers the dynamics of the 3D-GPCRome. Nature methods 17 (8). doi: 10.1038/s41592-020-0884-y. (http://doi.org/10.1038/s41592-020-0884-y)


Simulation components

Ligands

Orthosteric ligand(s)

Quinuclidinyl benzilate

(1 molecule)


Receptor

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Mutations

No mutations found



Other molecules



Sodium ion

Specific State ID: 5016

(46 molecules)

Na+


Chloride

Specific State ID: 5017

(63 molecules)

Cl-


POPC

Specific State ID: 5018

(200 molecules)


Water

Specific State ID: 5019

(15812 molecules)

H2O


QUINUCLIDINYL BENZILATE (orthosteric lig.)

Specific State ID: 5073

(1 molecule)