Table 4. Binding Free Energy Calculation Results Calculated in kcal/mol^a.

complexes	vdW	electrostatic	SA	GB	total
COX2-NSAID_2	–16.47	–25.58	–6.33	23.15	–25.23
COX2-sidechain_3	–13.23	–29.92	–4.87	25.28	–22.74
COX2-POX_5	–17.66	–35.38	–3.37	29.88	–26.53
TACE_2	–18.28	–17.62	–7.41	14.23	–29.08
IKK_3	–26.36	–21.77	–5.32	30.21	–23.24
iNOS_3	–31.52	–17.1	–2.11	28.62	–22.11
TNF-α_4	–25.28	–21.22	–5.47	16.01	–35.96

^avdW: van der Waals; SA: surface accessible; GB: generalized born.