MOLECULAR GRAPHICS - HOW TO SEE A MOLECULAR SCENARIO WITH THE EYES OF A MOLECULE

The use of interactive computer-graphics for man-machine communication in the field of molecular modelling is reviewed. It is demonstrated that the capacity of modern graphical workstations in conjunction with powerful "number crunching" hardware enables the chemist to 'see' molecular scenarios from a molecule s' point of view. It is shown that in particular the concept of molecular surfaces is very helpful for the discussion of specific intermolecular interactions: Attraction and repulsion of an interaction partner can be mapped by colour coding on the molecular surface. Another form for the visualisation ot intermolecular interaction is the graphical representation of 3D-scalar and -vector fields. Computer-graphics and the quantification of intermolecular interactions lead to an extension of the model scenarios used in correlation analysis in chemistry. This is demonstrated with a few examples.