Table 4 Decomposition of binding energy on per residue in new binding site basis on INT-HA1ruz under acidic conditions.

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

Residue

ΔE vdw (kcal mol−1)

ΔE ele (kcal mol−1)

ΔE sol (kcal mol−1)

ΔE total (kcal mol−1)

Lys278(HA1)

−1.07

−0.63

0.72

−0.98

Ser289(HA1)

−1.58

0.06

0.91

−0.62

Leu290(HA1)

−1.72

−0.78

1.05

−1.45

Pro291(HA1)

−2.03

−0.11

0.34

−1.80

Pro304(HA1)

−1.43

0.14

−0.10

−1.39

Ile55(HA2)

−0.58

−0.28

0.47

−0.39

Glu56(HA2)

−1.03

0.35

−0.11

−0.79

Thr60(HA2)

−0.98

−0.07

0

−1.06

Back to article page