Using Bulk Water to Detect Ligand Binding
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A water-swap reaction coordinate for the calculation of absolute protein-ligand binding free energies.
The accurate prediction of absolute protein-ligand binding free energies is one of the grand challenge problems of computational science. Binding free energy measures the strength of binding between a ligand and a protein, and an algorithm that would allow its accurate prediction would be a powerful tool for rational drug design. Here we present the development of a new method that allows for t...
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