BSc theses
BSc theses in Department of Theoretical Chemistry
Laboratory of Quantum Chemistry:
- Determination of physicochemical properties of superhalides
- Determination of physicochemical properties of superalkali
- Evaluation of electron stability of different types of anions
- Designing new superhalides, superalkali and supersalts
Laboratory of Molecular Modelling:
- Coarse-grained simulations of protein and nucleic acid coiling thermodynamics
- Simulation studies of the influence of midfield electrostatic and local effects on the structure of proteins
- Structure studies of biologically active peptides by physical methods (including NMR aided by molecular modelling) in relation to their biological activities
- Molecular modeling of the receptor-ligand interactions
Laboratory of Simulation of Polymers:
- Theoretical prediction of physico-chemical properties for ionic liquids
- Theoretical prediction of polymer film structure and physico-chemical properties for polymers of the parylene family
- Activity structure relationship study for GPCR or HtrA
- Theoretical prediction of the structure of proteins, nucleic acids or sugar polymers