TABLE 2.

Time and ensemble average numbers of intermolecular interactions between a XAN-OH group and PC, per OH and per ps.

#Water-bridges	Lutein E	Lutein B	Zeaxanthin B
Op	0.14 ± 0.36 H 0.32 ± 0.21 V	0.13 ± 0.38 H 0.35 ± 0.22 V	0.34 ± 0.16
O22	0.06 ± 0.24 H 0.17 ± 0.15 V	0.14 ± 0.36 H 0.21 ± 0.16 V	0.21 ± 0.12
O32	0.17 ± 0.39 H 0.17 ± 0.14 V	0.24 ± 0.47 H 0.19 ± 0.17 V	0.19 ± 0.11
All	0.37 ± 0.59 H 0.66 ± 0.30 V	0.51 ± 0.66 H 0.74 ± 0.31 V	0.75 ± 0.22
#Charge-pairs	0.22 ± 0.66 H 0.70 ± 0.36 V	0.46 ± 0.74 H 0.57 ± 0.33 V	0.73 ± 0.22
Head group	0.94 ± 1.01 H 1.68 ± 0.51 V	1.26 ± 1.09 H 1.61 ± 0.49 V	1.79 ± 0.34

Water bridges (#Water-bridges) with a specified PC oxygen atom and with all PC oxygen atoms (ALL); charge pairs (#Charge-pairs) with the PC choline group; all types of OH-PC interactions (Head group), in the PC-LUT and PC-ZEA bilayers. Op, O22 and O32 are PC oxygen atoms (cf. Figure 1); E specifies the ε ring, B specifies the ß-ring. H and V label the final position of the lutein molecule in the bilayer–H stands for horizontal, V for vertical.