Computational Chemistry

Research Projects

Staff members

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 Leiter: Wolfgang Brandt und Andrea Porzel

The computational chemistry activities comprise cheminformatics, molecular modeling, and to some extent theoretical chemistry and quantum mechanical calculations. With these methods, the research group investigates molecular structures (natural products; 3D protein structures), their interactions and reaction mechanisms (e.g. of enzyme catalysis), and physicochemical properties. New bio- and cheminformatics tools for the evaluation of spectroscopic, structural and biological data are developed in cooperation with other departments and external partners.