Published October 21, 2024
| Version v1.0
Dataset
Open
Trajectories of Microsecond Simulations of the Orexin Receptor 1 System
Description
This data set contains psf files and trajectories (.dcd files) of the performed simulations (8 systems in total) for the orexin receptor 1 system:
1) the orexin type 1 receptor (OX1R) in complex with lemborexant (nrk) or compound 1 (xgd), one replica per ligand
2) the orexin type 1 receptor (OX1R) in complex with orexin A (OxA), four replicas