Table 3.
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 (15 indep). In the last column, w max is given for the ssEA–all calculation.