Simulation report
Technical information
General information
Name: 5-ht1a
PDB id: NONE
Description: -
Submitted by: Tomasz Stepniewski, IMIM
System setup
Solvent type: TIP3P
Membrane type: Heterogeneous
Membrane composition: CHL1 (33.3%), POPC (66.7%)
Ionic composition: Chloride (208 mM), Sodium ion (141 mM)
Number of molecules:
Water: 12565
POPC: 118
Cholesterol: 59
Chloride: 47
Sodium ion: 32
Antemoqua: 1
5-hydroxytryptamine receptor 1A: 1
Total number of atoms: 62861
Simulation details
Software and version: Acemd, 3.3
Forcefield and version: Charmm, 36M
Time step : 4.0 fs
Delta : 1.0 ns
Replicates: 1
Accumulated simulation time: 8.0 µs
Additonal parameters: Available at "Simulation protocol & starting files"
References
Kumar, G. Aditya and Sarkar, Parijat and Stepniewski, Tomasz Maciej and Jafurulla, Md. and Singh, Shishu Pal and Selent, Jana and Chattopadhyay, Amitabha. 2021. A molecular sensor for cholesterol in the human serotonin 1A receptor. Science Advances 7 (30). doi: 10.1126/sciadv.abh2922. (http://dx.doi.org/10.1126/sciadv.abh2922)
GPCRmd publication page: 1532
Simulation components
Ligands
Receptor
Mutations
No mutations found
