Multiscale investigation on the role of quantum effects in the spontaneous mechanism of DNA repair

The purpose of this research project is to investigate the role of quantum effects on the mechanisms of DNA repair by applying a multiscale computational approach based on a QM/MM methodology. The first process we will be looking at is the mechanism of DNA self-repair, in which an C-C adduct between two adjacent thymine (T) residues is formed by the photoactivated reaction of DNA under UV irradiation. The thymine dimerisation is one of the major contributions to the mutagenic power of sunlight. In the self-repair mechanism, the DNA strands are localised and broken by an electron-induced reaction that might involve a transient electron-transfer from a neighbouring guanine.

We will focus on simulating the role of vibrations in carrying thermal energy from the DNA chain to the reactive site (TT dimer) as well as the dynamics of charge transfer from G to TT. The charge transfer will be investigated by quantum mechanical simulations of the molecular orbitals involved in the reaction and their time evolution at various temperatures, with and without the presence of an aqueous solvent.

Applicants must have a 2:1 or above in a BSc or MChem. An equivalent degree in chemistry, physics, or biophysics would also be desirable

Experience in Molecular Orbital calculations and knowledge of Protein and DNA structure would be helpful.

A willingness to work across the disciplines is essential. 

This studentship is open to overseas students provided they can support the difference between home and overseas fees.

IELTS Academic: 6.5 or above.

Quantum Biology Doctoral Training Centre