Computational Modelling Group

Development and application of QM/MM simulations with advanced polarisable force fields

Apply by
22nd July 2014
Luke Goater

Applications are invited for one Postdoctoral Research Fellow to work with Dr Chris-Kriton Skylaris on a joint UK/US EPSRC/NSF-funded project aimed at the development and deployment of software for advanced potential energy surfaces for simulations of biomolecular and other systems.

The project will involve the development of theory and code for hybrid large-scale quantum mechanical – molecular mechanical methods with polarisable force fields based on the AMOEBA force field. The developments will be made via APIs to ensure transferability between different packages and the ONETEP and Q-Chem quantum chemistry packages will be used to test and initially demonstrate the methods, in collaboration with the group of Processor Martin Head-Gordon (Berkeley). The project will also involve developments in the linear-scaling electronic structure theory and algorithms of ONETEP and Q-Chem towards linear-scaling methods with a predefined and controlled level of accuracy. The appointee will also participate in the carrying out of exemplar simulations prototyping grand challenge problems on biomolecular and condensed phase systems using the developed approaches.

This project is part of a consortium between UK and US researchers and will involve frequent interactions with other researchers based in the partner research groups of Teresa Head-Gordon (Berkeley), Lorna Smith (Edinburgh), David Case (Rutgers), Martin Head-Gordon (Berkeley), Paul Neremberg (Claremont), Jay Ponder (St Louis), Ilian Todorov (Daresbury), and Mark Tuckerman (New York).

The successful candidate will also become a member of the Computational Systems Chemistry section and the Computational Modelling Group (High Performance Computing) of the University of Southampton. Candidates will have experience in computational chemistry software development, a familiarity with molecular simulation techniques and applications involving such techniques, and excellent team-working and communication skills.

Experience in the use and development of electronic structure theory codes and modern software engineering techniques is essential. Experience in biomolecular simulation techniques is desirable. Candidates should have a PhD in the field of computational chemistry, physics, or condensed matter theory, and have published work in the development and/or application of methods in these areas.

Potential applicants should contact Dr Chris-Kriton Skylaris ( for additional information.

The post is available immediately, and an early start date is preferred. The appointment in the first instance will be for one year that can be extended upon satisfactory performance. Applications should include a cover letter and a curriculum vitae. The candidates should also arrange for two letters of recommendation to be sent directly by their referees to Dr Skylaris by email, or by post to:

School of Chemistry University of Southampton Highfield Southampton SO17 1BJ United Kingdom

Applications should be submitted online at the following website (quoting the job reference 420414EB) before the closing date of Tuesday 22 July 2014:

An announcement has been added in the "PSI-K" site at PSI-K