Essex Research Group

Computational Simulation of Biomolecular Systems

Research Fellow in Computational Chemistry

  • Full Time Fixed Term for 18 months
  • Location: University of Southampton, Highfield Campus
  • Salary: £30,942 to £34,804 per annum
  • Closing Date: Wednesday 21 April 2021
  • Interview Date: To be confirmed
  • Reference: 1354921EB

You will join our newly funded EPSRC New Horizons grant – “Solving the sampling problem in molecular simulations by Sequential Monte Carlo”. The aim of this project is to develop and apply the Sequential Monte Carlo (SMC) method in the context of biomolecular simulations. There is a long-standing interest in molecular simulation to develop enhanced sampling algorithms to address the known limitations of conventional molecular dynamics. Current approaches, including replica exchange and metadynamics methods, are not without problems – either an appropriate collective variable needs to be identified, or the methods are computationally demanding.

SMC has been used in a number of fields, but has received little attention in biomolecular simulation. In this project, you will develop and apply the molecular-SMC approach to two main classes of problem in biomolecular modelling – to protein-ligand docking, and to binding free energy calculations. You will work within the OpenMM software environment to explore how well molecular-SMC is able to enhance sampling, and to develop and optimise the algorithm accordingly.

You will have a PhD* or equivalent professional qualification in Chemistry, Biochemistry, Physics or Statistics. You will have a detailed understanding and knowledge of computational modelling or statistics, and a track record of writing research papers independently, presenting work at international conferences, and be able to work successfully within a team. 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.

This position is fully funded through the Engineering and Physical Sciences Research Council (EPSRC) for a full time, fixed term position for 18 months. For additional information, please contact Prof Jonathan Essex ( or visit

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

*Applications for Research Fellow positions will be considered from candidates who are working towards or nearing completion of a relevant PhD qualification. The title of Research Fellow will be applied upon successful completion of the PhD. Prior to the qualification being awarded the title of Senior Research Assistant will be given.

Application Procedure
You should submit your completed online application form at The application deadline will be midnight on the closing date stated above. If you need any assistance, please call Kate Pounds (Recruitment Team) on +44 (0) 23 8059 5456 or email Please quote reference 1354921EB on all correspondence.