Table 3.
Method | Rp | ρ | τ | ΔΔGRMSa | ΔΔGMEDb |
---|---|---|---|---|---|
Set 1c complexes | |||||
MM-GBSA | 0.75 | 0.68 | 0.52 | 9.16 | 5.23 |
MM-PBSA (dielc = 1) | 0.37 | 0.40 | 0.25 | 4.37 | 3.51 |
MM-PBSA (dielc = 2) | 0.76 | 0.80 | 0.60 | 23.53 | 23.24 |
MM-SVRKB | 0.77 | 0.81 | 0.65 | 2.09 | 1.79 |
SVMSP//MM-GBSA | 0.74 | 0.74 | 0.56 | 15.14 | 10.94 |
SVMSP//MM-PBSA (dielc = 1) | 0.76 | 0.81 | 0.63 | 5.53 | 4.67 |
SVMSP//MM-PBSA (dielc = 2) | 0.75 | 0.78 | 0.60 | 29.84 | 29.45 |
Set 2d complexes | |||||
MM-PBSAADAPT (dielc = 1) | 0.95 | 0.89 | 0.73 | 12.42 | 7.63 |
MM-PBSAADAPT (dielc = 2) | 0.92 | 0.94 | 0.87 | 27.70 | 20.92 |
MM-GBSA | 0.89 | 0.83 | 0.73 | 8.00 | 2.30 |
MM-PBSA (dielc = 1) | 0.42 | 0.14 | 0.20 | 5.50 | 4.03 |
MM-PBSA (dielc = 2) | 0.82 | 0.89 | 0.73 | 23.00 | 20.83 |
MM-SVRKB | 0.74 | 0.89 | 0.73 | 1.76 | 1.03 |
Set 1 complexese | |||||
GBSA | 0.44 | 0.47 | 0.27 | 2.32 | 1.49 |
PBSA | −0.51 | −0.57 | −0.45 | 2.22 | 1.64 |
SVRKB | 0.83 | 0.82 | 0.69 | 1.43 | 0.59 |
Root-mean-square deviation of the calculated free energy deviation from experimental energy
Median of the calculated free energy deviation from experimental energy
Complexes listed in Table 1
Complexes listed in Table 2
Correlation coefficients for free energy calculations with crystal structures.