Using binding free energy to guide ligand design
classification
⚛️ physics.chem-ph
physics.comp-ph
keywords
energyfreebindingdesignligandproteinusedaffinity
read the original 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.
This paper has not been read by Pith yet.
discussion (0)
Sign in with ORCID, Apple, or X to comment. Anyone can read and Pith papers without signing in.