EPSRC PhD in Computational Chemistry: A computational study exploring the molecular basis of anaesthesia

Key facts

Application deadline 4 December 2017
Start date 1 January 2018
Duration 4 years
Funding body EPSRC
Level of study Postgraduate research
Award type PhD studentship
Number of studentships 1

General anaesthetics are used to render patients unaware and unresponsive to painful stimulation during surgical procedures.

However, a complete understanding of how volatile anaesthetics produce general anaesthesia still remains elusive, and research continues to further our mechanistic understanding of molecular – site of action interactions. Experimental investigations into the actions and mechanisms of anaesthetic substances face several challenges and computational research could be instrumental in elucidating key interactions at the molecular level. Recent research suggests that the shape, elemental composition, and electronic properties of molecules play a crucial role in the anaesthetic mode of action.

In this project, working together with AWE scientists, the student will develop and employ state-of-the-art computational chemistry methods to investigate the electronic structure and geometrical parameters of a range of anaesthetic substances to gain a fundamental understanding of their mode of action, based on their physical and chemical properties, in a realistic metabolic environment. The student will also explore the interactions between the cell receptor and the anaesthetic molecules to investigate the chemical and thermodynamic properties of binding to key structural sites of functional inhibition.

The research will require the use of a mixture of computer modelling techniques, i.e. forcefield, conventional and linear scaling DFT, QM embedded methods, and ab initio molecular dynamics, to be carried out on a variety of high performance computing (HPC) platforms, including HPC Wales, AWE’s unclassified computing clusters, and the UK national HPC service Archer.

Supervisors

This project is in collaboration with AWE Ltd, who will be involved with the co-supervision of the student

Contact

Professor Nora de Leeuw

Professor Nora de Leeuw

Pro Vice Chancellor

Email:
deleeuwn@cardiff.ac.uk
Telephone:
+44 (0)29 2087 4069

Funding details

Tuition fee support Full UK/EU tuition fees
If applicable, any eligible non-home fee paying candidate must fund the remainder of the overseas fee themselves.
Maintenance stipend Doctoral stipend matching UK Research Council National Minimum

Eligibility criteria

Residency UK Research Council eligibility conditions apply
Academic criteria

The applicant should have a good degree in chemistry, biochemistry, physics or materials science, and usually at least a 2:1 Bachelors degree and/or relevant experience

Only open to UK nationals.

Contact

Professor Nora de Leeuw

Professor Nora de Leeuw

Pro Vice Chancellor

Email:
deleeuwn@cardiff.ac.uk
Telephone:
+44 (0)29 2087 4069

Consideration is automatic on applying for the PhD in Chemistry with a January 2018 start date.

In the funding section of your application, please select 'I will be applying for a scholarship/grant' and specify that you are applying for advertised funding from the School.

Interested applicants should also send a brief covering letter outlining their motivation and experience for the position, as well as their curriculum vitae and the contact details of at least two academic referees to Professor Nora de Leeuw, who may also be contacted for informal enquiries and further information.

We reserve the right to close applications early should sufficient applications be received.

Contact

Professor Nora de Leeuw

Professor Nora de Leeuw

Pro Vice Chancellor

Email:
deleeuwn@cardiff.ac.uk
Telephone:
+44 (0)29 2087 4069
Meet us at our Postgraduate Open Day on 22 November 2017.

Eligible research programmes