https://www.selleckchem.com/pr....oducts/gsk1016790a.h
Free energy perturbation (FEP) was proposed by Zwanzig [J. Chem. Phys. 22, 1420 (1954)] more than six decades ago as a method to estimate free energy differences and has since inspired a huge body of related methods that use it as an integral building block. Being an importance sampling based estimator, however, FEP suffers from a severe limitation the requirement of sufficient overlap between distributions. One strategy to mitigate this problem, called Targeted FEP, uses a high-dimensional mapping in configuration space to increase
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