Figure 4.
Surface electrostatics analysis of D4R selective antagonists in complex with D4R. (A) Schematic southern aryl substitution on compound 4. (B) Interaction energies for the model systems containing compounds 5, 6, or 7. Surface electrostatic potential analysis of (C) compound 5, (D) compound 6, and (E) compound 7. Electrostatic potentials are calculated for model systems (C–D) at the wB97X-D/6-31G(d) level of theory with solvation model density (SMD) aqueous implicit solvent following geometry optimization of the receptor pocket and ligand in complex utilizing DFTB3-D3(BJ) with SMD solvent water.