Table 3. Overview of the Results Obtained with ABFE and MMPBSA Calculations, in Terms of Root Mean Square Error As Compared to Experimental Binding Free Energies^a.

Root Mean Square Error (kcal/mol)
Test Case No.	Weight	ABFE	W0e	W10e	W20e	W30e	W40e	W50e
1a	5.5	0.85 [0.64, 1.32]	3.94 [3.61, 5.86]	7.09 [6.38, 9.40]	12.52 [11.50, 13.90]	15.39 [14.33, 16.73]	17.36 [16.02, 19.26]	18.38 [17.02, 20.13]
1b	5.5	1.37 [1.25, 1.64]	6.46 [6.34, 6.60]	7.88 [7.29, 8.70]	14.12 [13.66, 14.64]	17.25 [16.81, 17.73]	18.86 [18.31, 19.48]	19.68 [19.03, 20.43]
2	14	0.95 [0.87, 1.05]	4.68 [4.57, 4.80]	7.02 [6.58, 7.82]	12.74 [12.24, 13.65]	16.18 [15.59, 16.89]	17.93 [17.39, 18.54]	18.54 [17.99, 19.16]
3	22	2.13 [2.03, 2.26]	5.70 [5.60, 5.80]	8.70 [8.24, 9.47]	15.54 [15.08, 16.17]	18.69 [18.23, 19.23]	19.82 [19.32, 20.42]	20.62 [20.13, 21.20]
Weighted Average		1.54 [1.43, 1.72]	5.28 [4.86, 6.23]	7.92 [7.41, 8.88]	14.18 [13.65, 14.97]	17.39 [16.82, 18.07]	18.86 [18.24, 19.62]	19.63 [19.00, 20.38]

^aIn square brackets are the 95% confidence intervals of the statistics.