Simulation report
Technical information
General information
Name: 5-ht2b receptor in complex with lysergide
PDB id: 5TVN
Activation state: Intermediate
Submitted by: GPCRmd community
System setup
Solvent type: SPC
Membrane type: Homogeneous
Membrane composition: POP
Number of molecules:
Water: 10000
POPC: 507
Lysergide: 1
5-hydroxytryptamine receptor 2B: 1
Total number of atoms: 205200
Simulation details
Software and version: GROMACS, v2018.3
Forcefield and version: Gromos, 54a7
Time step : 2.0 fs
Delta : 0.2 ns
Replicates: 1
Accumulated simulation time: 0.1002 µs
Additonal parameters: Available at "Simulation protocol & starting files"
References
Peters, Brandon L. and Deng, Jinxia and Ferguson, Andrew L., Garriga, Pere. 2020. Free energy calculations of the functional selectivity of 5-HT2B G protein-coupled receptor. PLOS ONE 15 (12). doi: 10.1371/journal.pone.0243313. (https://journals.plos.org/plosone/article?id=10.1371/journal.pone.0243313)
Find a list of all simulations published in this paper: GPCRmd publication id 1518
Simulation components
Ligands
Receptor
Mutations
No mutations found
