Simulation report
Technical information
General information
Name: Apelin receptor in complex with single domain antibody jn241 (apoform)
PDB id: 6KNM
Activation state: Inactive
Description: Classical unbiased (NVT ensemble) complex flexibility assay.
Submitted by: Francho Nerín-Fonz, IMIM
System setup
Solvent type: Implicit
Membrane type: Homogeneous
Membrane composition: POPC
Ionic composition: Chloride (200 mM), Sodium ion (157 mM)
Number of molecules:
Water: 28626
POPC: 230
Chloride: 103
Sodium ion: 81
Apelin receptor: 1
Total number of atoms: 123845
Simulation details
Software and version: ACEMD3, GPUGRID
Forcefield and version: CHARMM, c36 Jul 2020
Time step : 4.0 fs
Delta : 0.2 ns
Replicates: 3
Accumulated simulation time: 1.5 µs
Additonal parameters: Available at "Simulation protocol & starting files"
