Effects of Water Models on Binding Affinity: Evidence from All-Atom Simulation of Binding of Tamiflu to A/H5N1 Neuraminidase

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.

	Δ𝐸elec	Δ𝐸vdw	Δ𝐺sur	Δ𝐺PB	−𝑇Δ𝑆	Δ𝐺bind
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