Table 1 Calculated binding energies obtained using the MM/PBSA method.

From: Inhibitory mechanisms of amentoflavone on amyloid-β peptide aggregation revealed by replica exchange molecular dynamics

Energy (kJ/mol)

KLVFFAEDV- KLVFFAEDV

AMF- KLVFFAEDV

△E Non−polar

-24.55 ± 1.76

-49.19 ± 2.28

△E Electrostatic

3.24 ± 0.46

17.19 ± 0.71

△E binding

-21.31 ± 2.89

-32.00 ± 3.29

Back to article page