Simulation report
Technical information
General information
Name: Dopamine d2 receptor in complex with aripiprazole
PDB id: 6VMS
Activation state: Active
Description: Production simulations for each replica were run for 1 µs each, at constant volume (NVT ensemble), 1013 bar and 310 K
Submitted by: Ramon Guixà-González, Paul Scherrer Institut
System setup
Solvent type: TIP3P
Membrane type: Heterogeneous
Membrane composition: PSM (23.7%), SDPC (13.0%), CHL1 (33.1%), DOPC (10.7%), DSPC (5.3%), DPPC (14.2%)
Number of molecules:
Cholesterol: 112
N-palmitoylsphingomyelin: 80
1,2-dipalmitoylphosphatidylcholine: 48
1-stearoyl-2-docosahexanoyl-sn-glycero-3-phosphocholine: 44
DOPC: 36
DSPC: 18
Aripiprazole: 1
Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1: 1
Total number of atoms: 42983
Simulation details
Software and version: ACEMD, 3.3.0
Forcefield and version: CHARMM, CHARMM36m
Time step : 4.0 fs
Delta : 0.3334 ns
Replicates: 4
Accumulated simulation time: 4.0021336 µs
Additonal parameters: Available at "Simulation protocol & starting files"
References
Marie-Lise Jobin, Véronique De Smedt-Peyrusse, Fabien Ducrocq, Rim Baccouch, Asma Oummadi, Maria Hauge Pedersen, Brian Medel-Lacruz, Maria-Florencia Angelo, Sandrine Villette, Pierre Van Delft, Laetitia Fouillen, Sébastien Mongrand, Jana Selent, Tarson Tolentino-Cortez, Gabriel Barreda-Gómez, Stéphane Grégoire, Elodie Masson, Thierry Durroux, Jonathan A. Javitch, Ramon Guixà-González, Isabel D. Alves, Pierre Trifilieff. 2023. Impact of membrane lipid polyunsaturation on dopamine D2 receptor ligand binding and signaling. Molecular Psychiatry. doi: 10.1038/s41380-022-01928-6.
GPCRmd publication page: 1495
