• Full Time Fixed Term for 3.5 years
• Location: Highfield Campus
• Closing Date: ASAP
• Interview Date: To be confirmed

The search for first in class small molecule drugs is risky and expensive. The discovery of high quality and tractable chemical starting points (the hits) is an important milestone in addressing hard targets. Reliable in in-silico predictions (wihtout wet-lab work) with the likelihood to find and validate these quality hits experimentally, would be a game-changing tool.

Mixed solvent molecular dynamics simulations are used widely in the pharmaceutical industry to predict potential drug binding pockets and even find quality hits for experimental validation. However, these approaches suffer from the limitations of incomplete sampling especially when used with libraries of larger fragments. In this project you will address this sampling problem.

In this project, you will combine two enhanced sampling methods, one to open closed, cryptic protein pockets (SWISH), and the second to efficiently bind small molecules to these pockets (GCNCMC). By combining and optimising these two approaches, you will develop a new tool to identify potential drug binding sites for hard targets, and find plausible hits that may be exploited for drug development.

You will spend at least 3 months of this 3.5 year studentship working at Exscientia, where you will learn how computer modelling is applied to drug discovery. 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. You will also be supervised by Dr Miroslav Suruzhon from Exscientia who is an expert in the development and application of molecular simulations to drug discovery.

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.

You will join a well-established research group in the area of computational chemistry with a keen focus on the development of methods for classical computer simulations and their application to biomolecular problems, with a particular emphasis on pharmaceutically relevant problems. You will also be a member of the Computational Systems Chemistry section.

For additional information, please contact Prof Jonathan Essex (j.w.essex@soton.ac.uk) or visit http://www.essexgroup.soton.ac.uk.

Equality, diversity and Inclusion is central to the ethos in Chemistry. We particularly encourage women, Black, Asian and minority ethnic (BAME), LGBT and disabled applicants to apply for this position. In recognition of our continued commitment to improving equality for women in science we were awarded an Athena SWAN Silver award in 2014 a and a second Silver award in 2017. Chemistry gives full consideration to applicants that wish to work flexibly including part-time and due consideration will be given to applicants who have taken a career break. The University has a generous maternity policy and onsite childcare facilities. For further information please visit https://www.southampton.ac.uk/chemistry/about/Equality/index.page

Application Procedure
Please contact Prof Jonathan Essex at j.w.essex@soton.ac.uk to apply.