Comparison of Three Molecular Simulation Approaches for Cyclodextrin-Ibuprofen Complexation

Table 2

Simulated cell compositions and atom numbers for ibuprofen and cyclodextrin complexes.

	IBF/α-CD	IBF/β-CD	IBF/-CD	IBF/HP-β-CD
Water shell (Å)	10	10	10	10
Atom number of ibuprofen	33	33	33	33
Atom number of CD	126	147	168	217
Molecule number of water	1213	1341	1489	1793
Number of counterions	0	0	0	0
Total atom number	3798	4203	4668	5899