Data and code for: Elucidation of a dynamic interplay between a beta-2 adrenergic receptor, its agonist and stimulatory G protein

G protein-coupled receptors (GPCRs) belong to the largest group of membrane receptors for transmembrane signal transduction. Ligand-induced activation of GPCRs triggers G protein activation followed by various signaling cascades. The uploaded data set help to understand structural and energetic determinants of ligand binding to GPCRs and GPCRs to G proteins.  In this dataset we presented the way how we performed molecular dynamics (MD) simulations by using both Anton 2 supercomputer and Gaussian accelerated MD method for production runs. Before the production runs, we run 90 ns equilibration with gradually reducing protein restraints in the first 40 ns using NAMD. We simulated two systems, beta-2 adrenergic receptor with norepinephrine bound (β2AR-only) and the NE bound β2AR further bound with stimulatory G protein (Gs) (β2AR-Gs). For the β2AR-only system, one Anton simulation and three repeat GaMD simulations were performed. For the β2AR-Gs systems, four Anton simulations and three rep..., The dataset was collected based on our simulation setup files which were used by us to do conventional Equilibration, Production runs on Anton 2 supercomputer, and Gaussian accelerated molecular dynamics simulations (GaMD). The dataset also includes analyses and codes used for the analyses.,