Table 1 The binding free energy value of five structural generated complexes calculating by MM/PBSA and MM/GBSA methods (kcal/mol ± SD)
From: Abstracts from the 8th Drug Hypersensitivity Meeting (DHM)
|  | Nonapeptide/CBZ | HLA/CBZ | HLA/nonapeptide | HLA + nonapeptide/CBZ | HLA/nonapeptide + CBZ |
|---|---|---|---|---|---|
MM/PBSA | 2.42 ± 2.65 | 1.08 ± 9.27 | − 17.98 ± 10.68 | − 24.49 ± 11.14 | − 4.81 ± 7.25 |
MM/GBSA | 3.62 ± 2.60 | 0.43 ± 9.25 | − 22.11 ± 9.77 | − 40.20 ± 9.91 | − 15.12 ± 6.90 |