Thesis supervisor: Péter Szalay
co-supervisor: Attila Tajti
Location of studies (in Hungarian): ELTE Institute of Chemistry, Laboratory for Theoretical Chemistry Abbreviation of location of studies: ELTE
Description of the research topic:
Non-covalent interactions significantly influence the properties of molecular systems, think of the essential role they play in determining the structure of DNA or proteins. A precise description of non-covalent interactions requires the use of high-level quantum chemical methods, which, however, are often not feasible due to the size of the mentioned systems. However, a fragment-based description is useful for such systems, where high-level calculations need only be performed on the important parts of the system, and the interaction between them is approximated. This latter task is non-trivial, especially for excited states. The advancement of machine learning methods may pave a new way to solve this problem. The idea is that the interaction between the fragments could be directly, accurately, and inexpensively calculated from the properties of the fragments, enabling even the tracking of the dynamic properties of these systems. In addition to the development work, the goal is therefore to address chemical/biological questions, such as describing processes related to the excitation of an entire DNA molecule.
Required language skills: English Further requirements: basics of quantum chemistry, some programming knowledge
Number of students who can be accepted: 1
Deadline for application: 2024-05-31
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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