We are a dynamically developing team of young researchers investigating the molecular mechanisms and driving forces behind biologically relevant phenomena. In our research we employ numerical simulations based on molecular models, as well as combine multidisciplinary knowledge from the fields of chemistry, physics, biology and computer science. In scientific work, we actively encourage a creative and inquisitive atmosphere by fostering open exchange of thoughts, ideas and expertise.
Our research, based on
- numerical simulations of classical and quantum chemical (ab initio) molecular dynamics,
- calculation and decomposition of free energies of molecular interactions rooted in statistical mechanics,
- analysis of numerical data (data science)
is focused on the issues of:
- conformational changes and energy transmission within proteins;
- specificity in protein-ligand, protein-DNA and protein-protein interactions, also for applications in knowledge-based drug design;
- impact of the lipid bilayer environment on the conformations, orientation, transport and interactions of biologically relevant molecules.
Providing undergraduate students with an opportunity to kickstart their professional scientific careers is an important part of our mission. So, if your university course is too much of a piece of cake, and you miss deeper excursions into the world of scientific computing, do pay us a visit - maybe it's the place for you!