Table I. The calculated thermodynamic properties of five hydration sites.

The thermodynamic properties of five hydration sites calculated using the TIP4P-2005 and TIP5P-Ewald water models. For the hydration sites in the wide groove, the narrow groove, above the narrow groove, above the wide groove and between the grooves the positions of the hydration site for the two water models are 0.196 Å, 0.171 Å, 0.117 Å, 0.124 Å and 0.124 Å apart, respectively.

Water Model	Hydration Site Location	Occupancy	ΔH	TSpw	TΔSww	TΔS	ΔG
TIP4P	In Narrow Groove (A)	0.83	−2.56	1.97	−1.58	0.39	−2.17
TIP5P	In Narrow Groove (A)	0.75	−1.74	1.64	−1.38	0.26	−1.49
TIP4P	In Wide Groove (D)	0.48	−0.05	0.64	−0.85	−0.21	−0.26
TIP5P	In Wide Groove (D)	0.50	0.08	0.55	−0.88	−0.33	−0.25
TIP4P	Above Narrow Groove (B)	0.52	−0.36	0.60	−0.35	0.25	−0.11
TIP5P	Above Narrow Groove (B)	0.49	−0.21	0.48	−0.39	0.09	−0.12
TIP4P	Above Wide Groove (E)	0.49	−0.26	0.51	−0.39	0.12	−0.14
TIP5P	Above Wide Groove (E)	0.44	−0.10	0.43	−0.40	0.03	−0.07
TIP4P	Between Grooves (C)	0.51	−0.45	0.65	−0.48	0.17	−0.28
TIP5P	Between Grooves (C)	0.48	−0.27	0.46	−0.36	0.10	−0.17