Using binding free energy to guide ligand design
arXiv:physics/0511061
Abstract
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.
RevTeX, 11 pages. If necessary, additional information will be provided at http://charles.karney.info/biblio/design.html