TABLE 5.

Binding free energies (kcal/mol) for D9 with JAKs using the MM/GBSA method along with specific energy contributions.

Complex	Δ GELEa	Δ GVDWb	Δ GGBc	Δ GSAd	Δ Gbinde
D9/JAK1	−81.14 ± 3.89	−53.64 ± 1.84	105.33 ± 2.36	−4.48 ± 0.39	−33.92 ± 1.23
D9/JAK2	−63.39 ± 2.92	−51.41 ± 0.54	89.81 ± 2.64	−4.13 ± 0.29	−29.12 ± 1.33
D9/JAK3	−116.37 ± 1.56	−60.91 ± 0.04	133.83 ± 1.62	−5.46 ± 0.26	−48.92 ± 1.51

^aElectrostatic energy. ^bvan der Waals energy. ^cPolar solvation energies. ^dNon-polar solvation energies.