Refine
Year of publication
Document Type
- Conference Proceeding (63)
- Article (47)
- Other (24)
- Book (2)
- Course Material (2)
- Report (2)
- Part of a Book (1)
Keywords
Institute
- Westfälisches Institut für Gesundheit (141) (remove)
Integration von Bildverarbeitungs- und CAD/CAM-Modulen für die Adaption von Hüftendoprothesen
(1996)
Segmentation of radio-angiographic images using morphological filters, thinning and region growing
(1997)
Geometries, stabilities, electronic properties and NMR-shielding of cucurbit[6]uril–spermine host-ligand complexes are investigated with DFT calculations and compared to experimental results. Cucurbit[6]uril and spermine can form complexes with two different minimum energy geometries and corresponding characteristic differences in NMR shielding. The energetically preferred complex geometry has a perfect inversion symmetry and its proton NMR shielding agrees very well with experimental results. The cucurbit[6]uril host molecule shows a distinct geometrical flexibility in ligand binding which allows an induced fit of the spermine ligand. The energetic barrier for the rotation of spermine in the favourable complex is approximated to be in the order of a few kilocalories per mole.