Protonation
Ligand
GC
GR
GL
ΔG
ΔΔG
pH7
NNBV
-9789.57
-9830.74
56.88
-15.72
-
pH5
NNBV
-9623.12
-9660.33
51.67
-14.46
1.26
pH5X
NNBV
-9641.08
-9668.93
51.64
-23.79
-8.07
pH7
NOV(P)
-9806.97
-9808.45
47.73
-46.26
-
pH5
NOV(P)
-9619.59
-9652.92
47.8
-14.46
31.8
pH5X
NOV(P)
-9595.54
-9633.78
47.86
-9.62
36.64
pH7
NOV(R)
-9829.37
-9852.35
50
-27.01
-
pH5
NOV(R)
-9680.33
-9712.39
45.51
-13.45
13.56
pH5X
NOV(R)
-9661.72
-9687.94
45.82
-19.61
7.4
pH7
NOV(S)
-9846.67
-9869.74
47.37
-24.31
-
pH5
NOV(S)
-9656.28
-9679.67
40.21
-16.81
7.5
pH5X
NOV(S)
-9647.41
-9667.32
41.64
-21.73
2.58
Table 5: Binding free energy changes of β-glucosidase and three configurations of NOV in three different protonation states (kcal/mol).