The Quantum Nature of Drug-Receptor Interactions: Deuteration Changes Binding Affinities for Histamine Receptor Ligands
Fig 6
Computational scheme to calculate the interaction energy between the histamine monocation and the receptor site.
All the structures were obtained on the M06–2X/6–31+G(d,p) level with CPCM solvent reaction field. Please note that beside dielectric constant of 4, a value of 20 was also considered.