free energy perturbation

https://doi.org/10.1351/goldbook.11448
A method that uses molecular dynamics or Metropolis Monte Carlo simulations to compute the relative free energy differences between two conditions, typically the solution and bound states of a ligand-protein system.
Source:
PAC, 2016, 88, 239. (Glossary of terms used in computational drug design, part II (IUPAC Recommendations 2015)) on page 247 [Terms] [Paper]