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. 2020 Feb 11;3:19. doi: 10.1038/s42004-020-0261-x

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© The Author(s) 2020

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Fig. 1 — a Protein and ligand desolvation, in particular of apolar moieties is usually an essential driving force for ligand binding. Polar ligand and protein groups can interact via mediating water molecules. b The formation of enthalpically stable first-shell water layers is still a widely unrecognized hydration phenomena important for protein-ligand binding. Disruption of water network (c) can lead to significant reduction in binding enthalpy²⁵.