Using binding free energy to guide ligand design
  The molecular distributions obtained from canonical Monte Carlo simulations can be used to find an approximate interaction energy. This serves as the basis of a method for estimating the binding free energy for a ligand to a protein which enables the free energy to be used to direct the design of ligands which bind to a protein with high affinity. 
Charles F. F. Karney, Jason E. Ferrara, Clay D. Spence (Sarnoff   Corporation)