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

Table 7

The binding free energy Δ𝐺_bind (in kcal/mol) obtained by using the combination of CHARMM 27 with different water models for WT and mutants Y252H, N294S, and H274Y. The experimental results are taken from Collins et al. [23].

	SPC	SCP/E	TIP3P	TIP4P	Experiment
WT	−17.79	−40.85	−23.62	−31.6	−13.12
Y252H	−39.82	−11.41	−27.30	−31.69	−14.50
N294S	−33.14	−29.2	−23.02	−26.42	−10.48
H274Y	−30.26	−28.85	−17.06	−24.34	−9.77