Simulation report
Technical information
General information
Name: Active mu-opioid receptor bound to the agonist morphine
PDB id: 5C1M
Activation state: Active
Description: Simulations generated using adaptive sampling. A set of simulations covering activation have been concatenated.
Submitted by: Marta Filizola, Icahn School of Medicine at Mout Sinai
System setup
Solvent type: Other
Membrane type: Heterogeneous
Membrane composition: POP (90.1%), CHL (9.9%)
Ionic composition: Chloride, Sodium ion
Number of molecules:
POPC: 137
Chloride: 41
Sodium ion: 27
Cholesterol: 15
Morphine: 1
Morphine: 1
Mu-type opioid receptor: 1
Total number of atoms: 24317
Simulation details
Software and version: ACEMD, 5.0.6
Forcefield and version: CHARMM, May 2015
Time step : 1.0 fs
Delta : 0.1 ns
Replicates: 1
Accumulated simulation time: 1.2 µs
Additonal parameters: Available at "Simulation protocol & starting files"
References
Abhijeet Kapoor, Gerard Martinez-Rosell, Davide Provasi, Gianni de Fabritiis & Marta Filizola. 2017. Dynamic and Kinetic Elements of µ-Opioid Receptor Functional Selectivity. Scientific reports 7 (1). doi: 10.1038/s41598-017-11483-8. (https://www.nature.com/articles/s41598-017-11483-8)
GPCRmd publication page: 1467
Simulation components
Ligands
Receptor
Mutations
No mutations found
