Molecular dynamics simulations of cyclodextrin-cumene hydroperoxide complexes in water

The investigation by molecular dynamics of the geometry of the binding of the cumene hydroperoxide within the cavity of proper cyclodextrins (CD) derivatives is quite interesting and could indicate which one of the 〈alpha〉-, 〈beta〉- or 〈gamma〉-CD derivatives best glutathione peroxidase (GPX) mimics based on cyclodextrins the enzymatic action and why.