Simulation report
Technical information
General information
Name: A2a adenosine receptor & cholesterol
PDB id: 3EML
Activation state: Inactive
Description: Classical unbiased (NVT ensemble) complex flexibility assay.
Submitted by: GPCR drug discovery group (Pompeu Fabra University)
System setup
Solvent type: TIP3P
Membrane type: Heterogeneous
Membrane composition: DOPC (10.7%), DPPC (14.2%), DSPC (5.3%), SDPC (13.1%), SM18 (23.4%), CHL1 (33.2%)
Ionic composition: Chloride (182 mM), Sodium ion (158 mM)
Number of molecules:
Water: 22908
Cholesterol: 112
W-203937: 79
Chloride: 75
Sodium ion: 65
DDPC: 48
SDPC: 44
DOPC: 36
DSPC: 18
Adenosine receptor A2a: 1
Total number of atoms: 112357
Simulation details
Software and version: ACEMD, 3203m
Forcefield and version: CHARMM, 36
Time step : 4.0 fs
Delta : 0.1 ns
Replicates: 1
Accumulated simulation time: 0.0997 µs
References
R. Guixà-González, J. L. Albasanz, I. Rodriguez-Espigares, M. Pastor, F. Sanz, M. Martí-Solano, M. Manna, H. Martinez-Seara, P. W. Hildebrand, M. Martín, J. Selent. 2017. Membrane cholesterol access into a G-protein-coupled receptor. Nature Communications 8. doi: 10.1038/ncomms14505. (http://www.nature.com/articles/ncomms14505)
GPCRmd publication page: 1456
Simulation components
Ligands
Receptor
Mutations
No mutations found
