The research concentrates on understanding the structural and functional features of biologically relevant molecules and their interactions employing the tools of Structural Bioinformatics and Molecular Modeling. We closely collaborate with researchers within BIOCEV as well as with external groups on analysis of structural data, rational design of protein mutations, and design of ligands and inhibitors of studied proteins.
The main topics include:
- Development and testing of computational methods and procedures for modeling of structure and properties of biomolecules and their complexes.
- Development of novel computational methods and parameter optimization for description of designed ligands and inhibitors and their interactions.
- Analysis of conformational behavior of oligopeptide blocks in proteins.
- Design and identification of stable protein folds suitable for mutagenesis.
- Identification of key protein residues involved in recognition and strength of interaction.
- Homology modeling
- Molecular dynamics simulations (MD)
- Ab initio quantum chemical calculations
- In silico mutagenesis
- Protein/protein docking
- Protein/small molecule docking