Phan_MD_SMD_US_Data

This repository contains the datasets supporting the manuscript entitled"Discovery of Potential ALK Inhibitors from Glycosmis Phytochemicals via Integrated Machine Learning and Umbrella Sampling Approaches". This repository contains the input files and simulation parameters used for molecular dynamics (MD), steered molecular dynamics (SMD), and umbrella sampling (US) simulations in this study. The deposited materials include GROMACS parameter files, pulling protocols, umbrella sampling setup files, and analysis parameters required to reproduce the computational workflow and free-energy calculations.