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 (https://doi.org/10.1515/pac-2012-1204)