Table 1.

Overview of the investigated systems.

System	Run	Acyl chains		Initial position	Atoms	Water molecules
		Number	Length
C4	1	1	4	inside groove	23, 385	7, 083
	2			outside groove	19, 230	5, 698
C8	1	1	8	inside groove	23, 802	7, 218
	2			outside groove	19, 563	5, 805
C12	1	1	12	inside groove	25, 275	7, 705
	2			outside groove	22, 596	6, 812
C18	1	1	18	inside groove	32, 136	9, 986
	2			outside groove	30, 168	9, 330
2 × C4	1	2	4	F1 inside, F2 outside	23, 756	7, 203
	2			F1 + F2 outside groove	23, 879	7, 244
2 × C18	1	2	18	F1 inside, F2 outside	32, 300	10, 023
	2			F1 + F2 outside groove	40, 115	12, 628

The ligands were composed of trehalose esterified to one (via c6 atom) or two acyl chains (via c6, c6′ atom) as shown in Fig. 1a. The acyl chains are named C4 (butyrate), C8 (octanoate), C12 (dodecanoate), C18 (octadecanoate) according to the number of carbon atoms. In diesters, the two acyl chains are referred to as F1 and F2.