Table 10.

Entropy–enthalpy compensation analysis of the receptor–ligand complexes from 50 ns MD simulations.

Term (kcal/mol)	Axl–ATP	Axl–R428	Axl–R428_1	Axl–comp_R5
TΔS (T = 298.15 K)	−18.22	−18.64	−28.15	−41.98
ΔHa	−22.55	−90.02	−112.54	−125.91
ΔHb	5.63	−34.44	−44.85	−66.89

^aΔG_MM−GBSA = ΔH–TΔS.

^bΔG_MM−PBSA = ΔH–TΔS.