Table 1.

The Free Energy Change Associated with Oseltamivir Binding to the Wild‐Type of Influenza B Neuraminidase and Its Energy Components in kcal/mol

Energetics		Structural components
		Complex	Receptor	Ligand
$\Delta E_{\text{ele}}^{\text{MM}}$	−175.1 ± 4.2	−26,870.5 ± 75.3	−26,417.4 ± 75.2	−278.1 ± 0.6
$\Delta E_{\text{vdW}}^{\text{MM}}$	−28.0 ± 1.1	−3,198.3 ± 8.1	−3,165.4 ± 7.8	−4.8 ± 0.1
$\Delta E_{}^{\text{MM}}$	−203.1 ± 4.7	−30,068.8 ± 80.4	−29,582.8 ± 79.7	−282.9 ± 0.7
$T\Delta S_{}^{\text{MM}}$	−21.9 ± 10.6	3,986.0 ± 11.6	3,962.6 ± 11.6	45.3 ± 1.6
$\Delta G_{\text{bind}}^{\text{MM}}$	−181.2 ± 5.6	−34,054.8 ± 77.9	−33,545.4 ± 77.0	−328.2 ± 0.9
$\Delta \Delta G_{\text{ele}}^{\text{solv}}$	168.9 ± 3.8	−4,365.2 ± 75.3	−4,447.2 ± 74.7	−86.9 ± 0.9
$\Delta \Delta G_{\text{cav}}^{\text{solv}}$	12.0 ± 0.8	9,851.5 ± 8.4	9,776.7 ± 8.1	62.8 ± 0.1
$\Delta \Delta G_{\text{bind}}^{\text{solv}}$	180.9 ± 4.6	5,486.3 ± 67.0	5,329.5 ± 66.7	−24.1 ± 0.9
$\Delta G_{\text{bind}}^{}$	−0.3 ± 1.1	−28,568.5 ± 12.8	−28,215.9 ± 12.1	−352.2 ± 0.2