Additives have a great effect on the crystal morphology of organic compounds. The molecular modeling techniques were applied to predict the morphological modifications induced by additives. Besides molecular modeling software additionally some simulation approaches are needed. The build-in and the surface docking approaches were applied to some host-additive-systems. It will be presented here that the suitability of these two approaches depends on the degree of anisotropy of the intermolecular bonding of the host substance. A procedure on how to choose an appropriate prediction approach for the individual crystal systems on investigation is suggested.

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