Scientific research
Research topics at the Department of Theoretical Chemistry
- Electron structure and physicochemical properties of anions (metastable, multipolar, double-Rydberg, superhalogen) determined by ab initio quantum chemistry methods
- Mechanisms of chemical reactions, structure, stability and reactivity of molecules studied by theoretical methods
- Predicting protein structures based on interaction physics
- Simulation studies of protein coiling mechanisms
- Creating a Uniform Coarse Model for simulating proteins, nucleic acids and polysaccharides based on interaction physics
- Simulation studies of the mechanisms of action of molecular chaperons
- Study of the conformation of bioactive peptides by theoretical methods using experimental data
- Structure and dynamics of p-xylylene based polymers
- Modelling of thermoelectric effect in ionic liquids
- Modelling of G-protein coupled receptors (GPCRs) and their interactions with bioligands
- Homology modelling of proteins