Table 2.

Mean pair interaction energies between various compounds determined from the last 10.8 ns of the simulations. The energies are given in kJ mol⁻¹. The column ‘Clusters’ informs about the number of clusters formed by iM molecules (fCNT and DOX molecules are not included in cluster analysis). SASA is the solvent accessible surface area calculated for DOX molecules.

System	iM- iM	iM- CNT *	iM- fCNT #	iM- DOX	DOX- CNT *	DOX- fCNT #	DOX- DOX	Clusters	SASA, Å2
B1	14790	−1632	−2048	-	-	-	-	2	-
B2	15929	−805	−858	−7887	−1071	−1174	23905	1	6792
B3	9093	−896	−1158	-	-	-	-	4–5	-
B4	1239	−467	−552	−7000	−733	−858	24059	4	9432

* Nanotube without functional groups; # Nanotube with functional groups.