Computational Methods to Predict Ligand Binding Affinities

8 New Computational Approaches to Predict Protein-Ligand Interactions 

In view of the importance of interactions with the solvent, a substantial amount of work has been invested into the development of methods calculating solvation energies, in particular free energies of solvation [89]. Empirical [90, 91] and quantum mechanical methods [92,93] have been used to calculate solvation energies of small organic molecules. 

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Computational Methods to Predict Ligand Binding Affinities... 

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