Table 4.
Binding free energy differences for the ABL:imatinib complex with CASA and GB/SA
| mutation | CASA | GB-ACE | GB-HCT |
| L17V | 1.74 | 1.00 | 0.80 |
| Y22F | 0.30 | 0.23 | 0.10 |
| V58A | 6.50 | 1.23 | 1.10 |
| F86L | 0.46 | 0.75 | 2.50 |
| F128V | 5.99 | 5.46 | 7.10 |
In kcal/mol.
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