Supporting data and code for the integrin conformational selectivity modeling project.
This repository contains three folders:
setup: starting poses for FEP (and MMGBSA) calculations and reference structures for restraints. The code to apply restraints to absolute binding free energy perturbation in FEP+ is maintained at its own repository.results: The numerical results of all docking, MMGBSA, and AB-FEP calculations.analysis: Python scripts to analyze the results, calculate the performance metrics and generate the plots.