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Royal Society of Chemistry, MedChemComm, 7(10), p. 1116-1120, 2019
DOI: 10.1039/c9md00017h
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Computation of protein–ligand binding free energies using quantum mechanical bespoke force fields
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Abstract
A quantum mechanical bespoke molecular mechanics force field is derived for the L99A mutant of T4 lysozyme and used to compute absolute binding free energies of six benzene analogs to the protein.