In an aerobic environment the organisms are constantly exposed to the presense of reactive oxygen species (ROS), such as superoxide anions, hydroxyl radicals and peroxide ions. Furthermore, ROS can also be generated within the body by intracellular reactions. Versatile compounds, such as the sueroxide dismutase and catalase enzymes, or antioxidants including vitamins and flavonoids, assist the organisms to fight ROS and protect their DNA and proteins intact. Modelling methods can efficiently contribute to the understanding of the reactivity of molecules, by providing details on their structure and energetics of reactants, products and intermediates. The activation barriers of competing reaction channels can be determined and allows us to understand the chemical reactions in quantitative terms. With the aid of microkinetic modelling the concentration of intermediates and products can be followed in the course of the reactions. The candidate will investigate the ROS scavenging activity of phenolic compounds and flavonoids using using quantum mechanical calculations in conjunction with conceptual DFT and microkinetic modelling. Experience in linux/unix as well as background in physican chemistry is desired.
felvehető hallgatók száma: 1
Jelentkezési határidő: 2020-12-10
2024. IV. 17. ODT ülés Az ODT következő ülésére 2024. június 14-én, pénteken 10.00 órakor kerül sor a Semmelweis Egyetem Szenátusi termében (Bp. Üllői út 26. I. emelet).
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