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Using binding free energy to guide ligand design

Charles F. F. Karney·Jason E. Ferrara·Clay D. Spence
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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.

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Charles F. F. Karney, Jason E. Ferrara, Clay D. Spence. 2005-11-07. Using binding free energy to guide ligand design. https://arxiv.org/abs/physics/0511061

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