Free energy perturbation

{
  "id": "MLC-T-CHM-004652",
  "term": "Free energy perturbation",
  "field": "Chemistry",
  "definition": "A computational method based on statistical mechanics for calculating the difference in free energy between two states of a molecular system. The calculation involves a non-physical pathway where one state is gradually transformed into the other through a series of small, discrete steps defined by a coupling parameter. This technique is applied in drug design to predict changes in protein-ligand binding affinity resulting from small chemical modifications to a ligand.",
  "subject": "Chemistry and Human Health",
  "references": [
    "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)"
  ],
  "url": "https://mlchart.com/terminology/chemistry/free-energy-perturbation/"
}