EPSRC NPIF PhD in Computational Chemistry: Exploring the Molecular Basis of Anaesthesia

Cardiff University - School of Chemistry

Start date: 1 October 2017

Duration: 4 years (full-time) or 7 years (part-time)

Number of studentships: 1

This research project is available as part of the EPSRC National Productivity Investment Fund (NPIF) Doctoral Training Partnership. Up to nine studentships will be awarded to the best applicants.

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.

Funding details
Full UK/EU tuition fees

Doctoral stipend matching UK Research Council National Minimum.

Additional funding offered: Additional funding is available over the course of the programme and will covers costs such as research consumables, training, conferences and travel.

Eligibility criteria
Full awards (fees plus maintenance stipend) are open to UK Nationals and EU students who can satisfy UK residency requirements. To be eligible for the full award, EU Nationals must have been in the UK for at least three years prior to the start of the course for which they are seeking funding, including for the purposes of full-time education.

You must have obtained, or be about to obtain, a 2:1 degree or higher in chemistry, biochemistry, materials science, physics, or a closely related discipline or a master's degree with distinction in the research dissertation in a relevant discipline.

Highly motivated and dedicated students will gain a thorough training in computational chemistry and be rewarded with a highly stimulating project that will help shape the future of this exciting research field.    

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