Table 3.

NBB4, ssEA, ssEAc, and ssPA results for the eight transformations (ΔΔG _bind or ΔΔG _MM→QM in kJ/mol).

Quantity	ΔΔG bind			ΔΔG MM→QM			ΔΔG bind	w max
Method	NBB4		ssEA	ssEAc		ssPA	ssEAc	ssEA
Averaging	all	15 indep	all	all	15 indep	all	15 indep	all
MeBz→Bz	−2.4±4.1	−1.1±2.9	−16.7±4.1	−13.8±1.0	−13.7±1.3	−11.6±0.16	3.1±1.3	0.76
EtBz→MeBz	−1.5±4.0	−4.5±3.2	−5.0±3.9	0.6±1.0	0.5±1.0	−2.8±0.17	4.4±1.0	0.87
pClBz→Bz	11.4±3.9	13.0±2.8	−10.7±4.0	−11.8±1.0	−11.8±1.0	−5.9±0.17	9.5±1.0	0.85
mClBz→Bz	31.9±7.2	9.6±3.8	11.9±4.9	−2.4±1.0	−2.4±1.0	−2.2±0.17	5.0±1.0	0.90
Hx→Bz	3.9±6.2	−3.7±2.2	−14.3±6.3	−15.5±1.0	−15.6±1.1	−29.9±0.17	3.5±1.1	0.92
MeHx→Hx	−1.4±5.1	5.6±2.9	−17.5±5.4	−10.0±0.9	−9.8±1.1	−3.8±0.16	6.8±1.1	0.96
Hx→Pen	−1.7±2.8	−2.4±3.3	−7.8±2.9	−8.4±1.0	−8.3±1.0	−4.5±0.16	0.5±1.0	0.55
Hep→Hx	17.4±2.2	11.1±2.8	9.3±2.2	−0.1±0.9	−0.2±0.9	−0.5±0.16	8.1±0.9	0.36

Results are shown for either all 60,000 snapshots in a single calculation with standard errors obtained with bootstrapping (all) or as the average over 15 independent simulations with 4000 snapshots each, obtaining standard errors from the standard deviation over these 15 results, divided by $\sqrt{15}$ (15 indep). In the last column, w _max is given for the ssEA–all calculation.