PhD in getting more from low-resolution methods: the combination of SAXS and atomistic molecular simulation

University of Southampton / Diamond Light Source

Closing date: 31 August 2021

Structural knowledge at the atomic level is essential for a complete understanding of biological function. Current approaches to determine molecular structure typically involve high-resolution methods, including X-ray crystallography and cryoEM. However, these methods have their limitations (solid state, low temperature etc). Small angle X-ray scattering (SAXS), on the other hand, provides structural information in the solution phase at room temperature, but is limited in terms of resolution. In this multidisciplinary project, you will work in close collaboration with scientists at the Diamond Light Source (DLS) to develop theoretical methods and software to combine atomistic molecular simulations with SAXS data, to extend the structural information from SAXS experiments to higher resolutions. The potential implications to understanding biological function through the combination of these approaches are huge.


You will spend approximately half of this 4 year studentship working at the DLS, where you will benefit from the world-class facilities and learn the SAXS technique. At the University of Southampton you will be supervised by Prof Jonathan Essex, an expert in the development and application of computer simulation methodology to biological systems. At the DLS you will be supervised by Dr Rob Rambo and Nikul Khunti, both of whom are leading in the application of SAXS to biological systems.

The project will involve the development and implementation of advanced molecular simulation methods and SAXS analysis in a suite of software suitable for use on the SAXS beamline at Diamond. You will become a multidisciplinary expert in molecular simulation methodology, software design and development, and SAXS data generation and analysis.

You will have a first or upper second class degree in Chemistry, Biochemistry, Physics, Engineering or Computer Science. You will have a keen interest in working outside a single discipline, possess good communication and organisational skills, and be highly self-motivated and proactive

If you wish to discuss any details of the project informally, please contact Prof Jonathan Essex (link) , Computational Systems Chemistry Research Group, Email: jwe1@soton.ac.uk, Tel: +44 (0) 2380 592794.

Entry Requirements

A very good undergraduate degree (at least a UK 2:1 honours degree, or its international equivalent).

Closing date: applications should be received no later than 31 August 2021 for standard admissions, but later applications may be considered depending on the funds remaining in place.

Funding: full tuition plus, for UK students, an enhanced stipend of £17,488 tax-free per annum for up to 4 years.

How To Apply

Applications should be made online. Select programme type (Research), 2021/22, Faculty of Physical Sciences and Engineering, next page select “PhD Chemistry (Full time)”. In Section 2 of the application form you should insert the name of the supervisor Jonathan Essex

Applications should include: Curriculum Vitae, two reference letters, degree transcripts to date

Apply online

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