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PhD position in computational photochemistry (No replies)

rszabla
3 months ago
rszabla 3 months ago

One 4-year fully funded PhD studentship at the Faculty of Chemistry, Wroclaw University of Science and Technology in Wroclaw, Poland.

Supervisor: Dr Rafal Szabla

Planned start date: October 2021

Topic: Quantum-chemical simulations of photochemical self-repair of prebiotic versions of RNA and DNA

Description:
Ultraviolet irradiation was likely one of the key sources of energy for early prebiotic reactions, owing to the absence of the ozone layer on Archean Earth. The intrinsic photostability of biomolecular building blocks indicates that UV light was also one of the key selection factors in the prebiotic era. Therefore, mechanistic studies of UV-induced prebiotic reactions and the photodynamics of alternative nucleobases and nucleosides have been among our key interests (Xu. J. et. al., Nature 2020, 582, 60–66). For this purpose, we have applied highly accurate methods of quantum chemistry and molecular dynamics simulations both in the electronic ground and excited states.

We are currently putting significant effort into understanding the mechanistic details of DNA/RNA self-repair (Szabla R. et al., Chem. Sci., 9, 3131-3140, 2018.). This PhD will be focused on studying alternative nucleobases, which could act as good electron donors and promote self-repair photodamaged DNA/RNA sites. Research activities will involve quantum chemical (QM/MM) and molecular dynamics (MD) simulations of selected RNA/DNA oligomers with the emphasis on studying reaction mechanisms and providing guidance for future experimental work. Computational research will be conducted in close collaboration with two experimental laboratories at the Harvard University (Prof. Sasselov) and at the University of Gdańsk (Prof. Rak), who can host the PhD student for short visits. The key goal of this studentship will be to develop understanding about the emergence of first self-replicating and stable informational polymers on prebiotic Earth.

Succesful candidates should possess or expect to obtain an undergraduate degree in chemistry, physics or a related discipline. Experience in running quantum chemical calculations, MD simulations and/or in using linux-based operational systems will be considered as an additional asset.

Offer:
- stipend: 5000 PLN (1100 EUR) per month
- additional funding for participation in conferences or research visits.
- the appointed student will join a vibrant international collaboration and 2nd best Doctoral School in Poland.

In the first instance, informal enquiries (accompanied by a CV) should be directed to Dr Rafal Szabla by e-mail: [email protected]

We are committed to promoting diversity and gender equality in higher education and we strongly encourage applications from candidates having minority backgrounds.




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Ab initio (from electronic structure) calculation of complex processes in materials