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Table 3 Mean error (kcal/mol) for the binding free energies with CASA and GB/SA

From: Testing the Coulomb/Accessible Surface Area solvent model for protein stability, ligand binding, and protein design

data set number of mutationsb CASA GB-ACE GB-HCT reference
alla 55 (52/48) 1.76 2.39 1.96 [66–72]
chargeda 24 (23/20) 2.09 2.70 2.89  
AspRS 9 (9/9) 1.86 3.40 1.25 [73]
TyrRS 15 (15/15) 0.62 0.80 1.13 [66–70]
Lyso 9 (9/7) 2.68 3.01 2.92 [71]
CD4 22 (19/17) 1.89 2.34 2.53 [72]
BPTIc 25 2.75 - - [38, 39]
  1. aExcluding the BPTI complexes, which were computed with a slightly different protocol and for which GB data are not available. bFor GB-ACE and GB-HCT, some mutations were excluded due to unfavorable VdW contacts; the numbers of mutations (ACE/HCT) are in parentheses. cBPTI:trypsin and :chymotrypsin complexes.