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Simulation report

Technical information

General information

Name: Substance-p receptor in complex with waxqnwczjdtgbu-uhfffaoysa-n

PDB id: 6HLP

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 (192 mM)

Number of molecules:

Water: 15036

POPC: 187

Chloride: 52

Sodium ion: 43

Netupitant: 1

Substance-P receptor: 1

Total number of atoms: 75351

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)

Netupitant

(1 molecule)


Receptor

PDB id: 6HLP
Substance-P receptor

Visualization and trajectory sharing powered by NGL viewer and MDSrv

Open with GPCRmd Workbench

Mutations

No mutations found



Other molecules



POPC

Specific State ID: 5152

(187 molecules)


Sodium ion

Specific State ID: 5153

(43 molecules)

Na+


Chloride

Specific State ID: 5154

(52 molecules)

Cl-


Netupitant (orthosteric lig.)

Specific State ID: 5269

(1 molecule)


Water

Specific State ID: 5151

(15036 molecules)

H2O