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Simulation report

Technical information

General information

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

PDB id: 6TQ9

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 (159 mM), Chloride (215 mM)

Number of molecules:

Water: 19919

POPC: 199

Chloride: 77

Sodium ion: 57

AC1N7QOY: 2

Orexin 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

Visualization and trajectory sharing powered by NGL viewer and MDSrv

Open with GPCRmd Workbench

Mutations

No mutations found



Other molecules



Water

Specific State ID: 5151

(19919 molecules)

H2O


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)


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