Simulation report
Technical information
General information
Name: Casestudy - fullagonist (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
PDB id: XXXX
Neurotensin receptor type 1
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 |
