Data for Ligand Dissociation Pathways from Membrane Receptors Revealed by Weighted Ensemble Simulations

We applied the weighted ensemble method (WE), an enhanced sampling method, in molecular dynamics (MD) simulations to
sample the dissociation pathways of Norepinephrine (NE) and Epinephrine (EP) from β₁AR and β₂AR (membrane receptors). To analyze and visualize the results, we used machine learning-based techniques, such as principal component analysis (PCA), t-distributed stochastic neighbor embedding (t-SNE), and density-based spatial clustering of applications with noise (DBSCAN). We found that NE and EP dissociate via front-side pathways in β₁AR but favor a back-side pathway in β₂AR. WE simulations could yield reasonable koff values. The data set include all the necessary input files for running WE simulations and analysis the simulation results. The link for this data set will be shared in the corresponding paper that will be published.