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Molecular Modelling Group


Welcome to the website of the Molecular Modelling Group of the Technical University Berlin, directed by J. Prof. Maria Andrea Mroginski.

Theoretical models and simulations play, nowadays,a very important rolle calculations in the rational description of biological processes since they do not only provide a gap between experiments but they also allow the prediction of various biological properties.

Research within this group is focussed on the theoretical description at a molecular level of biological macromolecules in complex environments, their spectroscopical propierties and their interaccions with other systems/surfaces. For this purpose we employ variuos molecular modelling techniques such as as homology modelling, molecular dynamics simulation and QM and QM/MM calculations.

Special interest is given to :

  • Spectroscopic properties of the active site of biological photoreceptors and enzymes
  • Protein Adsorption
  • Developement of computational approaches for computing vibrational spectra of protein fragments


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