Simulation report

Technical information

General information

Name: Beta-2 adrenergic receptor in complex with 8-[(1r)-2-{[1,1-dimethyl-2-(2-methylphenyl)ethyl]amino...

PDB id: 4LDE.A

Activation state: Active

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 (157 mM), Chloride (185 mM)

Number of molecules:

Water: 19795

POPC: 198

Chloride: 66

Sodium ion: 56

8-[(1r)-2-{[1,1-dimethyl-2-(2-methylphenyl)ethyl]amino}-1-hydroxyethyl]-5-hydroxy-2h-1,4-benzoxazin-3(4h)-one: 1

Beta-2 adrenergic receptor: 1

Total number of atoms: 91064

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"


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. (

Simulation components


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No mutations found

Other molecules

Sodium ion

Specific State ID: 5016

(56 molecules)



Specific State ID: 5017

(66 molecules)



Specific State ID: 5018

(198 molecules)

8-[(1r)-2-{[1,1-dimethyl-2-(2-methylphenyl)ethyl]amino}-1-hydroxyethyl]-5-hydroxy-2h-1,4-benzoxazin-3(4h)-one (orthosteric lig.)

Specific State ID: 5075

(1 molecule)


Specific State ID: 5019

(19795 molecules)