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Showing 1 to 1 of 1 for “"Atomwise"”.
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Decompositions of Free Energies in Molecular Simulation
… every atom in the system. This method is called atomwise free energy perturbation and is applied to small molecules and ligand-protein binding. In chapter 5, IFST is applied to decompose hydration free energy at the surface of a protein into hydration sites. From these sites, information is …