FEP suite: A simulation pipeline for the free-energy calculation of biomolecules

Designing ligands such as inhibitors to a target enzyme, or finding stabilizing mutations to a protein, is a key step for various biochemical and therapeutic applications. Free-energy calculation provides us with the estimation of how we should modify ligands and introduce mutations into proteins. For example, the ligand-receptor binding free energy directly corresponds to the dissociation constants and teaches us how strongly the inhibitor binds to the target. Likewise, the free-energy change upon introducing a mutation into a protein enables us to predict the stability change by the mutation.