Research group Computational Chemistry (LCC)


Prof. RNDr. Jaroslav Koa, DrSc.


The group elaborates with computational tools, works on development of computational approaches for structural and functional studies of biomolecules.

Laboratory web:

Research areas:

  • Structure and dynamics of proteins, nucleic acids, saccharides, and their complexes in relationship to their biological function
  • Mechanistic studies on enzymatic reactions
  • Chemoinformatics and structural bioinformatics
  • Structure and dynamics of supramolecular complexes

Main Objectives:

  • To study the therapeutical and bioanalytical aspects of recognition and adhesion phenomena in host-pathogen interactions
  • To develop new methodologies for investigating the structure, interactions, and dynamics of biomolecules
  • New tools for structural bioinformatics and chemoinformatics
  • Development of soft matter models and understanding of self-assembled bimolecular systems

Research fields:

Members of the laboratory also participate in research group Computational Chemistry in CEITEC.

LCC group 2014

Figure: LCC group 2014.


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