Computational Scientist in Biomolecular Simulation

STFC - The Science and Technology Facilities Council - STFC Daresbury Laboratory

Contract Type: Fixed Term (3 Years)

About Us

The Science and Technology Facilities Council (STFC) is one of Europe’s largest research organisations. We’re trusted to support, enable and undertake pioneering projects in an amazing diversity of fields. Through world-class facilities and people, we’re driving ground-breaking advances in science and technology.

About The Role

Biomolecular simulation is a fast growing area, making increasingly important contributions to structural biology and pharmaceutical research. Simulations contribute to drug development (e.g. in structure-based drug design and predictions of metabolism), design of biomimetic catalysts and in understanding the molecular basis of disease and drug resistance.

The Collaborative Computational Project for Biomolecular Simulation (CCP-BioSim; was established in 2011 with support from EPSRC to strengthen molecular simulations at the life sciences interface, and develop links with academia/industry.

We have a vacancy for a talented and community-minded Computational Scientist to work in partnership with the CCPBioSim project on a range of development projects in biomolecular simulation, together with associated training and dissemination activities. The primary responsibility is to improve biomolecular simulation techniques for the benefit of the CCP-BioSim community of scientists. This includes, for instance, further development of the FESetup tool for free energy simulations. A particular theme of future development will be advancing multiscale modelling capabilities, building on the work of the CCP-BioSim flagship software project, to develop protocols for enzyme modelling at the coarse-grained, atomistic and electronic scales, involving multiscale software such as the QM/MM package ChemShell.

About You

We are looking for someone with an aptitude for computer simulation and with research interests in both biology and high end computing. Although a background in biomolecular simulation would be ideal, experience of molecular simulation in other fields could also be suitable.

Strong software development skills are essential, preferably with experience of developing scientific codes for use by others. You should have experience of running parallelised codes on HPC, with an appreciation of typical scaling behaviour. Previous experience of writing parallel code would be an advantage.

The post requires extensive interactions with the community of scientists and developers, and therefore you need excellent communication skills. You will also need to balance multiple projects and so you must be able to manage your time and your interactions with different collaborators.

For further information about this position please contact Martyn Winn ( or Tom Keal (


The post is offered in the first instance as a 3 year contract, but there is an expectation that the role will be long term.

An exceptional index linked pension scheme, 30 days leave allowance and flexible working are offered.

To Apply

Applicants are required to include a cover letter outlining their suitability for this role. Please also state where you saw this role advertised.

Applications are handled by UK SBS; to apply please visit our job board at Applicants who are unable to apply online should contact us by telephone on +44 (0)1793 867000.

The closing date for applications is 29th October; however, we encourage early applications as some candidates may be interviewed before this date. We reserve the right to close this vacancy early.

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Northern England