New strategies for the use of interactive computer graphics for man-machine communication in the field of molecular modelling are described. It is shown that in particular the concept of molecular surfaces is very helpful for the discussion of specific intermolecular interactions: Attractive and repulsive forces towards an interaction partner can be mapped by color coding on the molecular surface. It is demonstrated that additional quantities describing local hydrophobicity, surface roughness, surface topography, and surface flexibility can be introduced on the basis of empirical findings and that these new quantities can be very helpful for an understanding of molecular recognition. New computer graphics technologies (texture mapping) and the quantification of intermolecular interactions lead to an extension of the model scenarios used in correlation analysis in chemistry. Fuzzy logic strategies are presented which allow an automatic docking of molecules.
Prof. Dr. Juergen A.W. Brickmann
Technical University Darmstadt
Darmstadt, Germany
