Theoretical chemistry contributes to the characterisation of material properties in the fields of biological chemistry and materials chemistry, and also helps to gain insight into the photochemistry of organic and inorganic molecules. In order to obtain a better understanding for the structures, spectroscopic data and reactivity of molecules, quantum chemical program packages are applied. The use of high-precision methods to calculate electron structures, and the development of new methods in the area of molecular reaction dynamics, as well as links between the two areas, are aimed at obtaining fundamental insights into chemical processes and structure-function relationships, and at predicting them in quantitative terms, in molecules, biological systems and materials.

Biomolecular simulation studies the structure, dynamics and energetics of biopolymers, explicitly taking into account solvation by conventional and innovative solvents, such as ionic liquids, with the goal of analysing the structure and dynamics of both individual biomolecules and their solvation, as well as of protein-ligand and protein-protein interactions. These are connected with experimental methods through free-energy calculations and computational spectroscopy of nuclear motion.

Modelling the structures of biopolymers and their functions in cellular networks is another focus of research. In particular, predictions of secondary and tertiary structures of RNA molecules are carried out using modern high-throughput data. Methods for designing functional RNA molecules are developed and used in order to analyse and manipulate (bio-)chemical reaction networks. The development of new algorithms profits from the close cooperation with the Faculty of Computer Science.

• Department of Computational Biological Chemistry
• Department of Theoretical Chemistry