. 2018 May 21;149(7):072311. doi: 10.1063/1.5027439

TABLE V.

Mean potential energies ⟨u⟩ and SEM σ for component structures (kcal/mol). BL_i corresponds to the combination of the selected binding site residues and the bound ligand in complex, while B refers to the binding site residues alone and L_i refers to the ligand alone. SEM values are based on statistical inefficiency for component energies.

		From complex simulations						From free ligand simulations
Ligand	Run	${⟨ u_{B L_{i}} ⟩}_{P L_{i}}$	σ	${⟨ u_{B} ⟩}_{P L_{i}}$	σ	${⟨ u_{L, i} ⟩}_{P L, i}$	σ	${⟨ u_{L, i} ⟩}_{L, i}$	σ
fV	A	−407.2	5.54	170.9	0.74	−54.7	0.45	−61.7	1.09
	B	−393.3	4.01	174.1	1.57	−56.5	1.06	−61.4	0.59
cV	A	−390.4	5.54	186.4	2.94	−93.6	0.60	−93.7	0.11
	B	−413.6	5.68	179.0	2.78	−92.0	0.50	−94.0	0.16
fQ	A	−431.3	3.10	173.6	1.33	−92.5	0.65	−95.3	1.31
	B	−446.4	0.77	168.8	0.87	−95.0	0.28	−93.0	0.53
cQ	A	−444.7	4.60	178.9	2.68	−123.9	0.74	−125.7	0.05
	B	−442.5	3.16	171.8	1.92	−125.5	2.93	−125.7	0.05