Table 2 Calculation of energetic parameters of protein-ligand complexes using MM-GBSA

From: Dihydroartemisinic acid dehydrogenase-mediated alternative route for artemisinin biosynthesis

Types of energy component (kJ mol−1)

AaDHAADH to AA

AaDHAADH to DHAA

AaDHAADH (P26L) to AA

ΔVDWAALS

−28.88 ± 1.93

−32.47 ± 2.17

−29.18 ± 1.98

ΔEEL

−17.22 ± 4.02

−10.70 ± 3.20

−8.25 ± 2.57

ΔEGB

26.79 ± 2.89

21.91 ± 2.39

21.38 ± 1.71

ΔESURF

−3.79 ± 0.20

−4.02 ± 0.10

−3.96 ± 0.21

ΔGGAS

−46.10 ± 4.32

−43.17 ± 3.47

−37.43 ± 2.99

ΔGSOLV

23.00 ± 2.81

17.89 ± 2.35

17.42 ± 1.63

ΔTOTAL

−23.10 ± 3.07

−25.27 ± 2.73

−20.00 ± 2.42

  1. The value preceding the “±“ symbol corresponds to the mean binding free energy, whereas the subsequent value represents the standard deviation (σ) of the ensemble-averaged energy distribution derived from conformational sampling.
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