Skip to main content
. Author manuscript; available in PMC: 2012 Dec 7.
Published in final edited form as: ChemMedChem. 2010 Sep 3;5(9):1594–1608. doi: 10.1002/cmdc.201000175

Table 3.

Calculated binding energies (kcals/mols) of binding mode 3456 for ACT058362 complex

Charge
Receptor Total PartialSolv UnifiedCavity Interaction
human 2465.21 257.96 −110.91 220.12
rat 1495.64 145.21 −108.44 107.40
Neutral
Receptor Total PartialSolv UnifiedCavity Interaction
human −2775.48 −55.91 −54.13 −53.60
rat −1856.93 −54.16 −50.17 −52.01
[a]

Total: Total E, [b] PartialSolv: Partial solvation E (Delphi method), [c] UnifiedCavity: Unified cavity E, [d] Interaction: Complex E – (Protein E – Ligand E), [e) Energetically favorable E was in bold face.