Simulation report
Technical information
General information
Name: D2 receptor in complex with dopamine (apoform)
PDB id: HOMO
Submitted by: GPCRmd community
System setup
Solvent type: TIP3P
Membrane type: Homogeneous
Membrane composition: POP
Ionic composition: Chloride (217 mM), Sodium ion (142 mM)
Number of molecules:
Water: 8195
POPC: 130
Chloride: 32
Sodium ion: 21
Dopamine hydrochloride: 1
D(2) dopamine receptor: 1
Total number of atoms: 46483
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 |
|---|
