The location and characterization of the critical points in electron density maps of host-guest systems are determined by topological analysis methods. Steric interactions between the host and guest molecules are evaluated by centering an ellipsoid on each peak of the electron density function. These methods are applied to cyclodextrin-chiral molecules, zeolite-organic molecule, drug-DNA, and protein-DNA systems.
|Effective start/end date||1/01/93 → 31/12/04|
- topological analysis
- electron density maps
- steric interactions
- molecular shape