Simulation report
Technical information
General information
Name: P2y purinoceptor 12 in complex with nemhkcnxxrqyrf-uhfffaoysa-n
PDB id: 4NTJ
Activation state: Intermediate
Description: Classical unbiased (NVT ensemble) complex flexibility assay.
Submitted by: GPCRmd community
System setup
Solvent type: TIP3P
Membrane type: Homogeneous
Membrane composition: POPC (98.9%), CLR (1.1%)
Ionic composition: Sodium ion (160 mM), Chloride (263 mM)
Number of molecules:
Water: 12876
POPC: 187
Chloride: 61
Sodium ion: 37
Cholesterol: 2
CHEMBL2419490: 1
P2Y purinoceptor 12: 1
Total number of atoms: 69106
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"
Simulation components
Ligands
Receptor
Mutations
No mutations found
