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

Table 1

Physical properties of water models [22]. All data is recorded at 25° and 1 atm. 𝑞_H, 𝑞_O, and 𝑞_L are the partial charges of hydrogen, oxygen, and lone pair, respectively. 𝜃 and 𝜙 are the H–O–H and lone pair-O–H angles, respectively. 𝜀 and 𝜎 are the well depth and vdW radius, respectively.

	𝜎 (Å)	𝜀 (kJ/mol)	𝑙1 (Å)	𝑙2	𝑞H (e)	𝑞O/𝑞L (e)	𝜃	𝜙	Dipole moment	Dielectric constant
SPC	3.166	0.65	1		0.41	−0.82	109.47		2.27	65
SPC/E	3.166	0.65	1		0.423	−0.847	109.47		2.35	71
TIP3P	3.150	0.636	0.957		0.417	−0.834	104.52		2.35	82
TIP4P	3.153	0.648	0.957	0.15	0.52	−1.04	104.52	52.26	2.18	53
Exp.									2.95	78.4