Mechanistic basis for GPCR phosphorylation-dependent allosteric signaling specificity of β-arrestin 1 and 2

This repository contains all essential input files, simulation data, and scripts used in the study. It includes molecular dynamics (MD) simulation files such as the initial coordinates of the systems, topology and parameter files, and MD input files. For dimensionality reduction, the repository provides input files used to reduce the high-dimensional simulation data. In the machine learning classification section, it contains the training and validation datasets, input features used for classification, and scripts for model construction and performance evaluation. Additionally, the repository includes node feature data and scripts for constructing and evaluating the graph neural network (GNN) autoencoder model.