Table 4.

MM-GBSA energy decomposition analysis of 5n–AChE, 5n–BChE, and 5n–MAO-A complexes.

Energy decomposition (kcal/mol)	5n–AChE	5n–BChE	5n–MAO-A
MM-GBSA ΔG Bind Coulomb	13.59	9.37	3.22
MM-GBSA ΔG Bind Covalent	5.64	2.92	4.91
MM-GBSA ΔG Bind Hbond	-1.08	-1.14	-0.96
MM-GBSA ΔG Bind Lipo	-32.31	-25.55	-37.10
MM-GBSA ΔG Bind Solv GB	13.77	29.65	32.61
MM-GBSA ΔG Bind vdW	-72.83	-60.68	-76.41