Using binding free energy to guide ligand design
Karney, Charles F. F. · Ferrara, Jason E. · Spence, Clay D.
Original · EN
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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