Using binding free energy to guide ligand design

Details Using binding free energy to guide ligand design Using binding free energy to guide ligand design

2005-11-07

arxiv.org/abs/physics/0511061v1

Physics

Chemical Physics

RevTeX, 11 pages. If necessary, additional information will be provided at http://charles.karney.info/biblio/design.html

Scientific paper

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.

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