Felis toolkit delivers zero-shot absolute binding free energy calculations with ligand ranking performance comparable to state-of-the-art relative methods across 43 protein targets and 859 ligands.
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New Lennard-Jones parameters optimized for 1D-RISM with PSE-3 closure improve HFE, IOD, and mean activity coefficients for monovalent ions and yield better 3D-RISM results for ion-DNA interactions at physiological and higher salt concentrations.
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