Predicting absolute ligand binding free energies to a simple model site.

David L. Mobley, Alan P. Graves, John D. Chodera, Andrea C. McReynolds, Brian K. Shoichet, and Ken A. Dill.
J. Mol. Biol. 371:1118, 2007. [DOI] [PDF]

We show how alchemical free energy calculations are capable of accurate blind prediction of small-molecule binding affinities to a simple model protein binding site.