Research in the centre focuses on structural and functional studies of the main building blocks of living organisms – proteins, DNA, saccharides, membranes, solvents and small molecules such as drug compounds. We have strong competences on methods for molecular simulations, docking, screening and related techniques for understanding the behaviour of these building blocks, as well as analysis, refinement and classification of experimental structural data.

Our expertise covers techniques to model interactions between molecules, hybrid-QM/MM methods (targeting enzyme reactions) and coarse-level models (bridging applicability to higher levels of structural organization). We focus on the molecular phenomena taking place at the intracellular level having an interest from both applied and fundamental point of view in biomolecular as well as biomedical research. The CoE includes the main developers of some of the most widely used applications in the world in the area of biomolecular research.

It is important to emphasize also that our area of expertise, i.e. biomolecular modelling:

  • Is the central computational technique used in biochemistry to determine and improve structure.
  • Is the most important tool for high-throughput virtual screening in pharmaceutical drug design.
  • Is one of the most computationally intensive part of life science research (in terms of core hours)
  • Lays the foundations for understanding higher levels of organization of biological systems.
  • Is applicable across a broad range of research including non-biological studies of soft matter.

Thus, the BioExcel CoE is in a position to provide expertise to researchers in other core disciplines in the computational sciences such as:

  • Integrative structural biology
  • Biomarkers design
  • Nanotechnology and materials science
  • Personalized medicine
  • Physiology
  • Neuroinformatics
  • Multi-scale QM/MM modelling

Here is an overview of the role BioExcel can play in those disciplines.