Simulation report
Technical information
General information
Name: Or51e2 (apoform)
PDB id: 8F76
Activation state: Active
Description: -
Submitted by: Riccardo Capelli, Università degli Studi di Milano
System setup
Solvent type: TIP3P
Membrane type: Heterogeneous
Membrane composition: CHL1 (25.0%), POPC (75.0%)
Ionic composition: Sodium ion (149 mM), Chloride (174 mM), Calcium cation (2 mM)
Number of molecules:
Water: 22674
POPC: 216
Cholesterol: 72
Chloride: 71
Sodium ion: 61
Calcium cation: 1
Olfactory receptor 51E2: 1
Total number of atoms: 107265
Simulation details
Software and version: GROMACS, 2021.2
Forcefield and version: Charmm, 36m
Time step : 2.0 fs
Delta : 1.0 ns
Replicates: 5
Accumulated simulation time: 25.005 µs
Additonal parameters: Available at "Simulation protocol & starting files"
References
Lorenza Pirona, Federico Ballabio, Mercedes Alfonso-Prieto, Riccardo Capelli. 2024. Calcium-Driven In Silico Inactivation of a Human Olfactory Receptor. Journal of Chemical Information and Modeling. doi: 10.1021/acs.jcim.4c00249.
GPCRmd publication page: 1510
Simulation components
Receptor
Mutations
Table of simulated mutations
| Residue ID | Residue seq. position | Generic num. | From | To |
|---|
