Table 3.

Binding free energies (in units of kcal/mol) of Tamiflu to WT of A/H5N1 NA calculated by MM-PBSA method and AMBER99SB force field with different water models.

	ΔE elec	ΔE vdw	ΔG sur	ΔG PB	−TΔS	ΔG bind
SPC	− 181.16 ± 0.176	− 28.19 ± 0.029	−4.92 ± 0.005	183.09 ± 0.182	13.53	−17.65
SPC/E	− 203.02 ± 0.125	− 29.88 ± 0.035	− 5.17 ± 0.005	197.59 ± 0.189	15.32	−25.16
TIP3P	− 175.67 ± 0.176	− 28.98 ± 0.029	− 4.96 ± 0.005	181.50 ± 0.182	14.20	−13.91
TIP4P	− 173.92 ± 0.164	− 31.30 ± 0.031	− 5.10 ± 0.004	179.92 ± 0.187	13.68	−16.72