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Journal of Nanomaterials
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2015
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Article
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Tab 4
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Research Article
Comparison of Three Molecular Simulation Approaches for Cyclodextrin-Ibuprofen Complexation
Table 4
Stability constants of ibuprofen with CDs.
(kcal/mol)
Experiments
Docking
MD
QM/MM (enthalpy only)
-CD
−2.48
−3.6
n/a
n/a
-CD
−3.58
−4.4
-CD
−3.60
−4.2
HP-
β
-CD
−3.78
−5.0