Abstract:Binding free energy is the most crucial physical quantity for describing recognition-association of protein-ligand hybrids. Accurate estimation of protein-ligand binding free energies is of paramount importance in the field of drug design and biological engineering. However, the association process of protein-ligand hybrids is usually coupled with complex conformational changes of molecular objects, which is not amenable to the timescale of classical molecular simulations. This limitation makes it difficult to… Show more
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