 Free energy perturbation

Free Energy Perturbation (FEP) is a computational technique used in statistical mechanics and molecular dynamics to calculate the free energy differences between two or more states of a system. It is particularly useful for studying processes such as ligand binding, protein folding, or the solvation of molecules. FEP allows researchers to compute the free energy change associated with perturbing the system from one state to another through a series of intermediate states.