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. 2017 Sep 26;4:65. doi: 10.3389/fmolb.2017.00065

Table 3.

Free energy model parameters and error statistics.

vdW α Elec β SA, LK γ Energy terms Model name rmsd mue R Errmax 〈 Err 〉
NA NA Null 0.52 0.44 Zero 1.1 Zero
0.000 0.26 −2 vdW+PB+SA PB/LIE 0.55 0.44 0.64 1.1 −0.30
0.020 0.25 −4 vdW+PB+SA PB/LIE 0.55 0.43 0.64 1.2 −0.30
0.014 0.14 −5 vdW+GB+SA GB/LIE 0.66 0.55 0.56 1.3 −0.43
0.130 0.20 0.05 vdW+GB+LK GBLK 0.69 0.59 0.54 1.3 −0.48

Energies in kcal/mol; SA in Å2. Errmax is the average of the three largest unsigned errors.