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The Quantum Nature of Drug-Receptor Interactions: Deuteration Changes Binding Affinities for Histamine Receptor Ligands

Fig 5

Computational scheme of histamine monocation interacting with five water molecules to calculate the free energy of hydration.

The choice of the dielectric constant in the computations is indicated in round brackets.

Fig 5

doi: https://doi.org/10.1371/journal.pone.0154002.g005