Thesis supervisor: Péter Szalay
Location of studies (in Hungarian): ELTE Institute of Chemistry Abbreviation of location of studies: ELTE
Description of the research topic:
In this research, the properties of the excited states of the DNA molecule will be calculated by high level ab inition quantum chemical methods. Since the required accuracy can not be reached even for the shortest known DNA, multi-level methods are used. In particular, so called QM/MM type methods are required, in which the properly chosen DNA fragment is described by ab initio level, while the other part is described my molecular mechanics (MM) techniques. The most important question we would like to answer is: how far the excitation extends to multiple fragments and whether such delocalization can lead to conductivity along the entire molecule. During this research, one can learn several quantum chemical methods and the use of different programs, as well as molecular mechanics and simulations performed by molecular dynamics.
Required language skills: English Further requirements: basics of quantum chemistry
Number of students who can be accepted: 2
Deadline for application: 2018-05-31
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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