Simulation report
Technical information
General information
Name: Parathyroid hormone receptor in complex with parathyroid hormone analog
PDB id: 6NBF
Activation state: Active
Submitted by: GPCRmd community
System setup
Solvent type: TIP3P
Membrane type: Homogeneous
Membrane composition: POPC (97.3%), CLR (2.7%)
Ionic composition: Sodium ion (158 mM), Chloride (185 mM)
Number of molecules:
Water: 18342
POPC: 216
Chloride: 61
Sodium ion: 52
Cholesterol: 6
Parathyroid hormone: 1
Parathyroid hormone/parathyroid hormone-related peptide receptor: 1
Total number of atoms: 89825
Simulation details
Software and version: ACEMD3, GPUGRID
Forcefield and version: CHARMM, 36m Feb 2016
Time step : 4.0 fs
Delta : 0.2 ns
Replicates: 3
Accumulated simulation time: 1.5 µs
Simulation components
Ligands
Receptor
Mutations
Table of simulated mutations
267
| Residue ID | Residue seq. position | Generic num. | From | To |
|---|
Other molecules
