Biomolecular Structure and Function

Biomolecules are chemical molecules that make up organisms and which give them their function. There are different classes of biomolecules with specific properties and tasks. For example, certain biomolecules can store information (DNA), build, break down or modify other molecules (proteins) or serve an organism as a source of energy (carbohydrates). Biomolecules are usually highly complex three-dimensional objects whose structure is largely responsible for their function. Biomolecules have many interesting properties: in principle, they can all interact with each other, some are part of the immune system, some can serve as targets for active pharmaceutical ingredients or can themselves be used as active pharmaceutical ingredients.

Researchers at the IBMI are working in this area to investigate the structure and function of biomolecules. Of particular interest are proteins, naturally occurring chemical molecules and synthetic molecules that may be potential drug candidates. The development of computer-aided methods for predicting the three-dimensional structure, function and possible interactions, as well as the evolution and origin of biomolecules are key research areas.

  • Frank Böckler
  • Oliver Kohlbacher
  • Michael Krone
  • Andrei Lupas
  • Nadine Ziemert
Core Topics
  • Structure Prediction
  • Structure Visualization
  • Computational Chemistry and Biophysics
  • Cheminformatics
  • Target Prediction
  • Protein Evolution
  • Computer-Aided Drug Design

Selected Publications

Vaas S., Zimmermann M.O., Schollmeyer D., Stahlecker J., Engelhardt M.U., Rheinganz J., Drotleff B., Olfert M., Lämmerhofer M., Kramer M., Stehle T., Böckler F.M.
Principles and Applications of CF2X Moieties as Unconventional Halogen Bond Donors in Medicinal Chemistry, Chemical Biology, and Drug Discovery
J. Med. Chem. 66(15), 2023,

Kuták D., Vázquez P., Isenberg T., Krone M., Baaden M., Byška J., Kozlíková B., Miao H.
State of the Art of Molecular Visualization in Immersive Virtual Environments
Computer Graphics Forum, 42, 2023,

lhabashy H., Merino F., Alva V., Kohlbacher O., Lupas A.N.
Exploring protein-protein interactions at the proteome level
Structure, 30(4), 2022,