Thesis supervisor: Gábor Paragi
Location of studies (in Hungarian): SZTE OVI Abbreviation of location of studies: OVI
Description of the research topic:
Using computer simulations, we want to study biologically important protein-ligand interactions by various theoretical methods, such as molecular mechanics or quantum chemistry. Such a system may be a complex of a receptor or kinase protein (e.g., NMDA, AMPA, SQR, AKR, etc.) with small drug-like molecules or peptides. Computer studies may involve the exploration of various structure-activity relationships and quantum mechanical analysis of the binding of small molecules.
Another area of research is the study of oligonucleotides containing modified nucleobases. Using the theoretical methods mentioned above, we want to understand the theoretical background of the interactions that control the self-assembly processes of oligonucleotides.