Simulation report
Technical information
General information
Name: Parathyroid hormone receptor in complex with long-acting parathyroid hormone analog, mutant ml644-7
PDB id: 6NBF
Activation state: Active
Submitted by: GPCRmd community
System setup
Solvent type: TIP3P
Membrane type: Homogeneous
Membrane composition: CLR (2.7%), POPC (97.3%)
Ionic composition: Sodium ion (302 mM), Chloride (329 mM)
Number of molecules:
Water: 18240
POPC: 216
Chloride: 108
Sodium ion: 99
Cholesterol: 6
Guanine nucleotide-binding protein G(s) subunit alpha isoforms short: 1
Total number of atoms: 89604
Simulation details
Software and version: ACEMD3, GPUGRID
Forcefield and version: CHARMM, 36m Feb 2016
Time step : 4.0 fs
Delta : 0.2 ns
Replicates: 2
Accumulated simulation time: 1.0 µs
Additonal parameters: Available at "Simulation protocol & starting files"
Simulation components
Ligands
Guanine nucleotide-binding protein G(s) subunit alpha isoforms short
(1 molecule)
Receptor
Mutations
Table of simulated mutations
| Residue ID | Residue seq. position | Generic num. | From | To |
|---|
