Research activities

Research program P1-0012 (B. Borštnik) - Molecular simulations and bioinformatics

• Quantum chemical calculations of structural and electronic parameters of molecules and supramolecular systems
• Studies of dynamics of formation and decay of intermolecular bonds atom-transfer reactions
• Simulation of proton transfer reactions in hydrated systems using the methods of classical and quantum molecular simulations - Study of endogeneous cancerogenesis
• Bioinformatics and study of biological evolution
• Statistical mechanics
• Structure-based drug design approach is used for mechanistic studies of enzyme inhibition and design of novel bioactive compounds