Simulation report
Technical information
General information
Name: D2 (apoform)
PDB id: HOMO
Submitted by: GPCRmd community
System setup
Solvent type: TIP3P
Membrane type: Homogeneous
Ionic composition: POPC (924 mM), Sodium ion (146 mM), Chloride (215 mM)
Number of molecules:
Water: 8778
POPC: 146
Chloride: 34
Sodium ion: 23
Tyramine: 1
D(2) dopamine receptor: 1
Total number of atoms: 50376
Simulation details
Software and version: ACEMD, 2
Forcefield and version: CHARMM, 36
Time step : 4.0 fs
Delta : 1.0 ns
Replicates: 1
Accumulated simulation time: 0.001 µs
References
Tomasz Maciej Stepniewski; Arturo Mancini; Richard Ågren; Mariona Torrens-Fontanals; Meriem Semache; Michel Bouvier; Kristoffer Sahlholm; Billy Breton; Jana Selent. 2021. Mechanistic insights into dopaminergic and serotonergic neurotransmission - concerted interactions with helices 5 and 6 drive the functional outcome. Chemical Science. doi: .
GPCRmd publication page: 1474
Simulation components
Receptor
Mutations
Table of simulated mutations
| Residue ID | Residue seq. position | Generic num. | From | To |
|---|
Other molecules
POPC
Specific State ID: 5018(146 molecules)
CCCCCCCCCCCCCCCC(=O)OCC@@H(OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(OCCN+(C)(C)C)O-
