Table 2.

Average (by time and number of TUDCA molecules) number of hydrogen bonds between TUDCA (considering single atoms) and POPC (considering oxygen atoms of phosphate and carbonyl groups) and between TUDCA and water. POPC: OP–phosphate group, OC–carbonyl group, TUDCA: OS–sulphate group, NH–amide group, OE1–carbonyl group, OH3 and OH7–hydroxyl groups at the 3rd and the 7th carbon atom of a sterol ring, respectively. Only TUDCA molecules which are present in the membrane are considered.

	TUDCA Molecule
	Sulphate Group OS	Amide Group NH	Carbonyl Group OE1	Hydroxyl Group at the 3rd Carbon Atom of the Sterol Ring OH3	Hydroxyl Group at the 7th Carbon Atom of the Sterol Ring OH7
POPC	—	0.03 ± 0.05	—	0.4 ± 0.14	0.35 ± 0.14
Phosphate group OP	—	0.01 ± 0.03	—	0.07 ± 0.08	0.15 ± 0.1
Carbonyl group OC	—	0.03 ± 0.05	—	0.33 ± 0.14	0.19 ± 0.13
WATER	4.93 ± 0.42	0.19 ± 0.12	0.87 ± 0.19	1.02 ± 0.28	0.98 ± 0.22