Simulation report
Technical information
General information
Name: Beta-1 adrenergic receptor complex with carazolol
PDB id: 2YCW.A
Activation state: Inactive
Description: Classical unbiased (NVT ensemble) sodium allosteric binding assay.
Submitted by: GPCRmd community
System setup
Solvent type: TIP3P
Membrane type: Heterogeneous
Membrane composition: POPC
Ionic composition: Sodium ion (162 mM), Chloride (207 mM)
Number of molecules:
Water: 17196
POPC: 177
Chloride: 64
Sodium ion: 50
(s)-carazolol: 1
Beta-1 adrenergic receptor: 1
Total number of atoms: 80491
Simulation details
Software and version: ACEMD, GPUGRID
Forcefield and version: CHARMM, 36m Feb 2016
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"
References
Ismael Rodríguez-Espigares, Mariona Torrens-Fontanals, et al.. 2020. GPCRmd uncovers the dynamics of the 3D-GPCRome. Nature methods 17 (8). doi: 10.1038/s41592-020-0884-y. (http://doi.org/10.1038/s41592-020-0884-y)
GPCRmd publication page: 1469
Simulation components
Ligands
Receptor
Mutations
Table of simulated mutations
| Residue ID | Residue seq. position | Generic num. | From | To |
|---|
