ΔG0 binding / kcal/mol | ||
---|---|---|
Protein/Inhibitor complex | PB model | GB model |
wt | −78.74 (79.69)a | −93.27 (93.76)a |
G8A-G41A-G44A-G55A | −45.10 (44.87)a | −60.24 (59.74)a |
G8A | −76.31 | −87.97 |
G41A | −70.50 | −85.14 |
G44A | −73.16 | −87.87 |
G55A | −57.50 | −71.27 |
W67F | −69.73 | −86.64 |
W67F-L105W | −83.39 | −93.54 |
L105W | − 75.03 | −89.68 |
P72K | −72.82 | −86.89 |
D43A | −78.39 | −88.34 |