Date of Award
Bachelor of Science
Cyclodextrins (COs) and cyclodextrin polymers (CDPs) are molecules capable ot creating host/guest complexes, where a host molecule allows another molecule, a guest, to bind to it without either molecule losing its molecular identity. CDs are hydrophilic t,, 11, contain a unique hydrophobic cavity that can attract organic guest molecules. CDP is a derivative of CD and consist of two or more CD units connected by chains of glyceryl linkages (-CHrCHOH-CH2-O-). CDPs are typically more hydrophilic- than the CD monomers making them more useful for applications. However, behavior of the CDP is not as well-cinderstood as that of the monomer. Computer modeling can predict the possible, conformation preferences of CD and CDP when a guest molecule is in the CD cavity. Six CD and CDP complexes are examined through energy minimization calculations using MM2 force field parameters in a water solvent in order to determine the lowest energy structure from various starting conformations. The two starting conformations investigated are "clam shell" and "open" binding. Clam shell binding conformation has the guest molecule encapsulated by two CD units. Open binding conformation has the guest molecule complexed with only one CD unit. For CDPs, the role of the glyceryl linkages must also be considered.
Fellows, Stacey L., "Inclusion Processes of Cyclodextrins and their Polymers: A Molecular Modeling Study" (1996). Honors Theses. 2049.