Charles Karney: Publication 84/85, Karney(2005c)

C. F. F. Karney, J. E. Ferrara, and C. D. Spence.
Using binding free energy to guide ligand design.
Technical report, Sarnoff Corp., November 2005.
E-print: arXiv:physics/0511061 (Mirror).
BibTeX Entry

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.