Table 6.

Occupancy of the water mediated hydrogen bonding interactions in the entire trajectory and the first five GL clusters.^a

GL cluster	Trisaccharide 1	Trisaccharide 2	Trisaccharide 3	Trisaccharide 4	Trisaccharide 5
	O2′-O2″	O4-HO6′	O4-HO6″	O4-O2″	O4-HO6′
1	0.09 (0.06)	0.17 (0.10)	0.12 (0.09)	0.05 (0.03)	0.23 (0.06)
2	0.05 (0.01)	0.08 (0.02)	0.06 (0.01)	0.07 (0.02)	0.24 (0.06)
3	0.03 (0.00)	0.06 (0.01)	0.18 (0.01)	0.06 (0.00)	0.00 (0.00)
4	0.01 (0.00)	0.15 (0.01)	0.03 (0.00)	0.11 (0.00)	0.32 (0.02)
5	0.00 (0.00)	0.00 (0.00)	0.16 (0.00)	0.07 (0.00)	0.17 (0.01)
Entire trajectory	(0.07)	(0.14)	(0.11)	(0.06)	(0.16)

^a. Occupancy (occ) was computed as $occ=\frac{\sum _{i=1}^N{t}_i}{t_{\mathit{\text{total}}}}$, with N, t_i and t_total the number of water mediated hydrogen bonding events for a given pair of atoms, the lifetime of the i-th event, and the total simulation time for a given conformation pool, respectively. The water-mediated hydrogen bonding event was defined active when the distance is less than 2.4 Å between water atom and the respective donor or acceptor of both atoms in the given pair. The occupancy was computed relative to the conformations in a given GL cluster only and all frames in the entire trajectory (values in parenthesis). The inter-saccharide atom pair with the largest occupancy value was listed in this table for each trisaccharide system.