Skip to main content
. Author manuscript; available in PMC: 2014 Oct 28.
Published in final edited form as: J Chem Inf Model. 2013 Oct 8;53(10):2659–2670. doi: 10.1021/ci400312v

Figure 3. Calculated free energy deviation from experimental energy in ΔGITC-ΔGCalc of selected protein-ligand complexes with different methods.

Figure 3

(A) ΔGMM-GBSA, ΔGMM-PBSA, and ΔGMM-SVRKB for complexes in Set 1; (B) ΔGMM-PBSA and ΔGPB-ADAPT for complexes in Set 2; and (C) ΔGMM-PBSA with normal mode calculated entropy and ΔGMM-PBSA with quasiharmonic analysis estimated entropy for complexes in Set 1.