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Simulation report

Technical information

General information

Name: Adenosine receptor a1 (apoform) (apoform)

PDB id: 5N2S

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: Sodium ion (158 mM), Chloride (191 mM)

Number of molecules:

Water: 20096

POPC: 222

Chloride: 69

Sodium ion: 57

Adenosine receptor A1: 1

Total number of atoms: 95328

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

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Open with GPCRmd Workbench

Mutations

No mutations found



Other molecules



POPC

Specific State ID: 5152

(222 molecules)


Sodium ion

Specific State ID: 5153

(57 molecules)

Na+


Chloride

Specific State ID: 5154

(69 molecules)

Cl-


Water

Specific State ID: 5151

(20096 molecules)

H2O