Table 3.

The MM/GBSA binding free energy and electrostatic (ELE) and VDW energies (VDWAALS) components (kcal/mol) of all native and mutated peptides during the last 10 ns of MD simulation.

Peptide	Generalized Born energy	ELE energy	VDWAALS energy
Hp1090	−20.78 ± 9.61	29.85 ± 28.08	−34.59 ± 13.88
Meucin-13	−19.41 ± 8.21	19.84 ± 23.39	−33.77 ± 9.72
Meucin-18	−40.12 ± 10.08	−32.90 ± 32.96	−61.95 ± 13.65
Mut1	−49.10 ± 7.56	−149.23 ± 33.53	−57.97 ± 6.58
Mut2	−41.66 ± 10.07	−39.77 ± 51.26	−61.40 ± 10.46
Mut3	−47.31 ± 10.32	32.20 ± 32.55	−72.30 ± 10.10
Mut4	−44.82 ± 5.81	−6.79 ± 32.48	−66.77 ± 5.78
Mut5	−39.34 ± 11.49	−13.20 ± 23.22	−71.77 ± 9.79
Mut6 (Mut1+Mut4)	−29.69 ± 8.33	−26.60 ± 41.28	−51.30 ± 9.60