The procedure of current drug design strongly depends upon the knowledge of the structure and/or mode of action of drug targets (receptors, enzymes etc.) Modelling methods can efficiently contribute to the understanding of the reactivity of enzymes, as they can provide atomic level description e.g. of the interaction between the enzyme and its ligands, identification of the most important amino acid residues for the catalytic activity. In the first part of the doctoral work the candidate will investigate the reaction mechanism of a newly discovered flavin-dependent thymidilate synthase enzyme (thyX), which catalyzes the final step of the biosynthesis of thymidin monophosphate, one of the four nucleobases present in the DNA. As this enzyme is not present in man (its task is carried out by a completely different, non-flavin-dependent enzyme), it could become a target for antibacterial drugs. In the second part of the doctoral work we will extend our studies to other enzymes relevant in the biosynthesis/biotransformation of other nucleotides. For the research work the candidate will use quantum mechanical, combined quantum mechanics/molecular mechanics calculations, as well as molecular dynamics simulations.
felvehető hallgatók száma: 1
Jelentkezési határidő: 2018-05-22
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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