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Simulation report

Technical information

General information

Name: Orexin receptor type 1 in complex with jtarfzsnuaghrb-uhfffaoysa-n

PDB id: 6TQ9

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 (159 mM), Chloride (215 mM)

Number of molecules:

Water: 19919

POPC: 199

Chloride: 77

Sodium ion: 57

AC1N7QOY: 2

Orexin/Hypocretin receptor type 1: 1

Total number of atoms: 91799

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)

Ac1n7qoy

(2 molecules)


Receptor

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Open with GPCRmd Workbench

Mutations

No mutations found



Other molecules



POPC

Specific State ID: 5152

(199 molecules)


Sodium ion

Specific State ID: 5153

(57 molecules)

Na+


Chloride

Specific State ID: 5154

(77 molecules)

Cl-


AC1N7QOY (orthosteric lig.)

Specific State ID: 5235

(2 molecules)


Water

Specific State ID: 5151

(19919 molecules)

H2O