Table 3 Calculation of binding free energy using MM/PBSA under neutral conditions.

From: Exploration of binding and inhibition mechanism of a small molecule inhibitor of influenza virus H1N1 hemagglutinin by molecular dynamics simulation

Energy components (kcal mol−1)

INT-HAWashington

INT-HAFlorida

ΔEele

−1.04

0.19

ΔEvdw

−18.29

−19.42

ΔGPB

6.84

6.54

ΔGnp

−3.66

−3.33

Nonpolar

−21.95

−22.75

Polar

5.80

6.73

ΔGtotal

−16.15

−16.02

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