My main scientific interest is the application of theoretical and computational methods to various problems of chemistry, physics, biology, materials sciences and engineering. Theoretical tools play nowadays a very important role in complementing and extending experimental techniques and observations. Below there are more details about some of projects I've been working on or I'm interested in.

Ab Initio Structure Prediction of GPCRs

I work in a team developing GEnSeMBLE, the GPCR Structure Prediction Suite. We're interested in ab inition or first principles prediction of three dimensional structure of G protein-coupled receptors directly from the sequences. It is based on the organizing principle provided by knowing that a GPCR has a single chain with seven helical transmembrane domains threading through the membrane. I'm particuarly interested in chemokine receptors.

Computational Nanoscience and Materials Science

Nanoscience and materials science are another field, where computational approach may become a very useful tool and provide more insight into the physics and chemistry of various structures. I'm mainly interested in the application of theoretical methods to devise structural compon ents of nanoelectronic devices. This topic includes the chemical and physical properties of carbon nanotubes, nanocones, fullerenes and their interactions with organic and biological molecules and surfaces. To study these problems I use various MM and MD techniques, docking algorithms as well as ab initio methods.

Physical Organic Chemistry

I'm interested in the application of quantum and theoretical chemistry as a tool to study organic chemistry compounds: their physical and molecular properties, equilibria of isomers, theoretical spectra (vibrational, NMR, Raman), reaction mechanisms, thermochemical properties and many others. In this part of my research I use a combination of ab initio and density functional theory techniques.

Theoretical Biochemistry

My research interest in this field is in the biocatalysis and mechanisms of enzymatic reactions. My studies are devoted to understanding the catalytic mechanisms of enzymes with an important role in the living organisms. Most calculations in this topic are performed using density functional theory and the ONIOM method.

Global Dynamics of Macromolecules

I'm also highly interested in the global dynamics of macromolecular systems: both of biological importance (proteins, DNA, RNA, lipids) as well as materials science importance (nanotubes, fullerenes). In this part of my research I utilize a combination of molecular dynamics and ab initio techniques.