Anyone interested in learning how to use analyse_freenrg to analyse protein-ligand binding free energies, including MBAR analysis.
Knowledge of Python, e.g. as gained from the Python for Biomolecular Modellers workshops, and ideally knowledge of free energy calculations gained from the Tackling protein alchemistry with FESetup and Sire SOMD workshop.
Here we will explore different methods and best practices that should be employed when analysing alchemical free energy calculations for computing free energies of binding for protein and ligand complexes in an interactive python environment.
The workshop consists of a set of introductory slides covering the basics of alchemical free energy simulations and Jupyter notebooks. These are available below, and can be run using the workshop Jupyter server.
Once you have logged in, navigate to the fe_analysis directory and you will find the
notebooks there.