1.

Structure-based design of novel human DNA topoisomerase II [alpha] inhibitors.

Dr. Barbara Pogorelčnik was awarded KRKA Prize for PhD thesis entitled: Structure-based design of novel human DNA topoisomerase II [alpha] inhibitors under menthorship of dr. Tomaž Šolmajer and dr. Andrej Perdih).

E.01 National awards

COBISS.SI-ID: 5803290

2.

Activities of a Researcher

Invited lecture concerning research activities in the framework of Faculty of Pharmacy, University of Ljubljana

B.04 Guest lecture

COBISS.SI-ID: 5676826

3.

Nature of intermolecular forces and recognition of biological macromolecules

At a conference of the Slovenian Toxicological Society entitled Chemical Endocrine Disruptors: from Molecule to Human Dr. Mavri gave an overview of the forces that are responsible for recognition between ligand and the receptor.

D.10 Educational activities

COBISS.SI-ID: 5689882

4.

Computational enzymology by Empirical Valence Bond simulations: amine oxidation catalyzed by monoamine oxidase

The program group member presented recent advances in the research of enzyme-catalysed amine oxidation in the central nervous system. The reaction plays an important role in the development of neurodegenerative disesaes, therefore its understanding is of prime importance for preventing the diseases and relieving their symptoms. One of the focal points of the presented studies are enzyme point mutation effects and their influence on the reaction rates. The team member was also supervising the workshop at which the students learned the advanced simulation techniques of computational enzymology.

B.05 Guest lecturer at an institute/university

COBISS.SI-ID: 5822746

5.

Multiscale computational enzymology : empirical Valence Bond simulation of benzylamine degradation catalyzed by monoamine oxidase

Decomposition of primary amines catalyzed by monoamine okidase has an important role in pharmacology of the central nervous system. We presented computational studies elucidating the mechanism of the reaction embedded in the enzymatic environment. We investigated the role of tunneling which was treated by our own methodology based on snapshots taken from the preceding reaction dynamics, followed by quantization of nuclear degrees of freedom. In the present reaction tunneling plays a rather minor role, but is by all means detectable. This is in fine agreement with the experimental kinetic studies.