Table 3.

Mean pair interaction energies between various systems components. The energies are calculated per single DOX molecule. The column H-bonds informs about the number of hydrogen bonds observed between DOX and iM during the last 10.8 ns of calculations (in parentheses the number of H-bonds per single DOX molecule is shown).

System	DOX-iM, kJ mol−1	iM-Water, kJ mol−1	DOX-Water, kJ mol−1	H-Bonds
C1	−252	−11131	−445	15
C2	−440	−9740	−272	34 (8.5)
C3	−475	−9334	−300	3
C4	−204	−9262	−444	19 (4.75)