TABLE I.

Experimental (ITC) and simulated relative binding enthalpies (ΔΔH), along with simulated binding site energy differences (Δu_B), relative ligand-protein interaction energies (ΔΔu_inter), and relative changes in ligand internal energy on binding (ΔΔu_L) for each ligand pair. Computations are based on the combined (concatenated) parallel runs for each system (Runs A and B). The relative difference in all remaining terms is also reported, as ΔΔu_other; see main text. The standard errors of the mean (SEM) (σ) are propagated from those estimated using the statistical inefficiency applied to combined runs. The experimental errors are taken from Ref. 11, which are propagated from the errors in ligand concentration. Units: kcal/mol.

	Expt.11		Simulated
	ITC	Err	ΔΔH	σ	ΔΔuinter	σ	ΔuB	σ	ΔΔuL	σ	ΔΔuother	σ
cV–fV	−2.5	0.32	5.38	2.11	24.73	6.12	10.00	2.68	−4.83	1.05	−24.5	7.01
cQ–fQ	−1.1	0.30	1.33	1.25	22.03	4.34	4.12	2.06	0.66	1.85	−25.5	5.01
fQ–fV	−3.3	0.27	−1.19	1.87	0.76	4.68	−1.27	1.54	−5.54	1.39	4.86	5.27
cQ–cV	−1.9	0.35	−5.24	1.59	−1.94	5.87	−7.15	3.01	−0.04	1.61	3.89	6.95