Table 1.

MM-GBSA average energy values for SOSIP complexes with 1, 2 and 3 over their respective 50 ns MD trajectories, and per-residue energy contribution of subsite 1²¹ and subsite 2²¹ residues to peptide binding.

PT	MM-GBSA average energy kcal mol−1 (50 ns MD)	Per-residue energy decomposition analysis (kcal mol−1)
		Subsite 1		Subsite 2
		T257	S375	I109	W112	F210	M426
1	−53.53	0.55	−0.90	−0.54	−6.84	−8.26	−10.21
2	−48.05	−3.49	−0.94	−0.94	−7.56	−1.07	−7.37
3	160.41	1.06	0.12	−6.29	−8.11	−1.62	−4.87

The main difference in binding between active (1 and 2) and inactive (3) PTs can be ascribed to the contribution of subsite 1 residues and I109 in subsite 2.