MSc theses

Laboratory of Quantum Chemistry:

• Determination of electron stability and physicochemical properties of molecular anions
• Superalkali stability test
• Supersalts design
• Study of the electron structure of atypical molecular anions

Laboratory of Molecular Modelling:

• Calculations of average force potentials of local interactions in subunits of proteins, nucleic acids and polysaccharides using molecular dynamics and quantum mechanics
• Calculation of the mean force potentials of long-range interactions between subunits of proteins, nucleic acids and polysaccharides by molecular dynamics
• Parameterization of coarse-grained force fields for simulating proteins, nucleic acids and polysaccharides
• Development of a method for the reconstruction of fullatom nucleic acid chains from the coarse-grained representation NARES-2P
• Structure studies of biologically active peptides by physical methods (including NMR aided by molecular modelling) in relation to their biological activities
• Homology modelling of G-protein coupled receptors
• Study of receptor-ligand interactions by molecular docking and molecular dynamics

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