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PhD studentship in computational chemistry relat ... (No replies)

rafalszabla
1 month ago
rafalszabla 1 month ago

A PhD studentship in computational chemistry is available in the group of Dr Rafal Szabla (School of Chemistry, The University of Edinburgh; http://www.chem.ed.ac.uk/staff/academic-staff/dr-rafal-szabla)

The studentship is fully funded for 42 months and covers tuition fees for UK and EU candidates and an annual stipend (starting at £15,009 per annum) for a candidate satisfying EPSRC criteria:

https://www.epsrc.ac.uk/skills/students/help/eligibility/

Project Summary

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 phodynamics of alternative nucleobases and nucleosides have been among our key interests. 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.) and nonenzymatic template copying of nucleic acid strands. This PhD will be focused on one of these topics, which will be agreed with the successful candidate before the start. Research activities will involve quantum chemical (QM/MM) simulations of selected oligomers and development of computational protocols. The main goals will be to solve reaction mechanisms and provide guidance for future experimental work. Each of these topics will be conducted in close collaboration with two experimental laboratories at the Harvard University (Sasselov and Szostak labs), who can host the PhD student for short visits.

The successful candidate will possess, or expect to obtain, a first class or upper-second class undergraduate degree (or equivalent) in chemistry. Essential qualities include a strong background in physical chemistry. Experience with linux based systems, programming and/or computational chemistry software will be an additional advantage. In the first instance, informal enquiries (accompanied by a CV as well as names and e-mail addresses of two references) should be directed to Dr Rafal Szabla, School of Chemistry, University of Edinburgh, David Brewster Road, Edinburgh EH9 3FJ, UK. Email: [email protected]

The position will remain open until filled and is available to start in September 2020 (or earlier if convenient).

The School of Chemistry holds a Silver Athena SWAN award in recognition of our commitment to advance gender equality in higher education. The University is a member of the Race Equality Charter and is a Stonewall Scotland Diversity Champion, actively promoting LGBT equality. The University has a range of initiatives to support a family friendly working environment. See our University Initiatives website for further information. University Initiatives website: https://www.ed.ac.uk/equality-diversity/help-advice/family-friendly




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