Simulation report

Technical information

General information

Name: Muscarinic acetylcholine receptor m2 (apoform)

PDB id: 4MQT.A

Activation state: Active

Description: Classical unbiased (NVT ensemble) sodium allosteric binding assay.

Submitted by: GPCRmd community

System setup

Solvent type: TIP3P

Membrane type: Homogeneous

Membrane composition: POPC

Ionic composition: Sodium ion (158 mM), Chloride (208 mM)

Number of molecules:

Water: 17624

POPC: 195

Chloride: 66

Sodium ion: 50

Muscarinic acetylcholine receptor M2: 1

Total number of atoms: 83956

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: 1.45 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

Receptor

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Mutations

No mutations found



Other molecules



Sodium ion

Specific State ID: 5016

(50 molecules)

Na+


Chloride

Specific State ID: 5017

(66 molecules)

Cl-


POPC

Specific State ID: 5018

(195 molecules)


Water

Specific State ID: 5019

(17624 molecules)

H2O