New man-machine communication strategies in molecular modelling

New strategies for the use of interactive computer graphics for man-machine communication in the field of molecular modell ing are described. It is shown that in particular the concept of molecular surfaces is very helpjirl for the discussion of specific intermolecular interactions: Attractive and repulsive forces towards an interaction partner can be mapped by color coding on the molecular surjtice. It is demonstrated that additional quantities describing local hydrophobic@, surface roughness, surface topography, and surface-flexibility can be introduced on the basis of empirical findings and that these new quantities can be very help@1 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.