Table 1 Molecular systems.

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

Simulations

Time (ns)

Number of solvent

Number of ions

Simulation condition

INT-HAWashington

200

48393

18 NA+

Neutral condition

INT-HAFlorida

100

44543

15 NA+

Neutral condition

INT-HA1ruz

200

62831

33 CL−

Acidic condition

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