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Simulation report

Technical information

General information

Name: Casestudy apo (apoform)

PDB id: XXXX

Submitted by: Brian Medel, IMIM

System setup

Solvent type: TIP3P

Membrane type: Homogeneous

Number of molecules:

Neurotensin receptor type 1: 1

Total number of atoms: 4676

Simulation details

Software and version: ACEMD, 3.3

Forcefield and version: CHARMM, 37

Time step : 4.0 fs

Delta : 2.0 ns

Replicates: 1

Accumulated simulation time: 10.0 µs

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

Simulation components

Receptor

Visualization and trajectory sharing powered by NGL viewer and MDSrv

Open with GPCRmd Workbench

Mutations

Table of simulated mutations

(Mutations shown in blue at the viewer)

Residue ID Residue seq. position Generic num. From To
182 181 34x57 M L
268 267 5x68 M L
273 272 5x73 E -
273 272 5x73 Q -
273 272 5x73 G -
273 272 5x73 R -
273 272 5x73 V -
273 272 5x73 C -
273 272 5x73 T -
273 272 5x73 V -
273 272 5x73 G -
273 272 5x73 T -
273 272 5x73 H -
273 272 5x73 N -
273 272 5x73 G -
273 272 5x73 L -
273 272 5x73 E -
273 272 5x73 H -
273 272 5x73 S -
273 272 5x73 T -
276 275 - M L

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