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Theory department is a group of 4 laboratories

Laboratory for Computational Biochemistry and Drug Design

Our research can be divided into two main directions: (a) molecular pharmacology of central nervous system focused on metabolism of monoamines, and (b) drug design of anticancer and antibacterial agents. Both topics utilize a wide array of molecular simulation protocols, including multiscale modeling tools as well as state-of the art drug design tools.


Laboratory for Molecular Structural Dynamics

Our main focus is on how fundamental physical forces drive molecular processes like protein folding, hydrophobic effect, complex formation, ligand binding, reaction kinetics, etc. We develop and use a broad range of computational, experimental and theoretical methods by applying high-performance computers, vibrational spectroscopy, NMR, and neutron scattering.


Laboratory of Cheminformatics

Development of methodologies and program packages (in silico tools) for mechanistic and empirical modelling. Applications of in silico tools and data mining in the area of (i) drug design, (ii) assessment of toxicity, and (iii) materials optimization. Transfer of knowledge to academia (lecturing, PhD students) and industry.


Laboratory for Molecular Modeling

The laboratory pursues a variety of research topics in life and material sciences using molecular modeling approaches. Our research interests, which are at the interface of computational physics, chemistry, and applied mathematics, include: multiscale modeling and simulation of soft and biological matter, open boundary molecular simulations, nanofluidics, and study of structure and function of proteins and protein interactions.


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