Predictive RNA-Ligand Binding Free Energy Perturbation Through Preparatory Simulations and Polarizable Force Fields

This repository contains the supporting data associated with the manuscript "Predictive RNA-Ligand Binding Free Energy Perturbation Through Preparatory Simulations and Polarizable Force Fields" submitted to the Journal of Chemical Theory and Computation. The dataset contains system preparation files, simulation parameters and representative simulation outputs. Detailed information regarding the simulation protocols, force fields, and analysis procedures is provided in the associated manuscript.