Simulation report

Technical information

General information

Name: Neurotensin receptor type 1 in complex with neurotensin

PDB id: 4XEE

Activation state: Intermediate

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: Chloride (205 mM), Sodium ion (158 mM)

Number of molecules:

Water: 15461

POPC: 153

Chloride: 57

Sodium ion: 44

Neurotensin receptor type 1: 1

Neurotensin/neuromedin N: 1

Total number of atoms: 72301

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: 1.45 µs

Additonal parameters: Available at "Simulation protocol & starting files"



References

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. (http://doi.org/10.1038/s41592-020-0884-y)


Simulation components

Ligands

Peptidic ligand(s)

Neurotensin/neuromedin N

(1 molecule)

Receptor

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Mutations

No mutations found



Other molecules



Sodium ion

Specific State ID: 5016

(44 molecules)

Na+


Chloride

Specific State ID: 5017

(57 molecules)

Cl-


POPC

Specific State ID: 5018

(153 molecules)


Water

Specific State ID: 5019

(15461 molecules)

H2O