Computational Modelling Group

Postdoctoral Research Fellow

Apply by
2nd August 2012
Biomolecular simulations, Density functional Theory, Molecular Dynamics, Monte Carlo, Onetep, Quantum Chemistry
Luke Goater

A combination of classical and quantum simulation approaches such as docking, classical molecular dynamics, conventional ab initio quantum chemistry approaches and linear-scaling density functional theory calculations with the ONETEP program ( will be used.

The project is part of a multi-disciplinary collaboration with the groups of Professor Stephan Gadola (Medicine) and Dr Bruno Linclau (Synthetic Chemistry). The appointee will be expected to interact closely with these groups as ligands will be synthesised by the Linclau group and used in biological assays by the Gadola group. The computational simulations will be used to guide the selection of ligands for the experimental investigation and conversely feedback from the initial assays will be used to validate and improve the simulations. Structure-activity relationships are expected to emerge from the data that will be generated from this project.

Experience in the use of classical force field codes and quantum chemistry codes is essential. The appointee will join two well-established Research Groups in the area of computational chemistry with a keen focus on the development of methods for classical and large-scale quantum mechanical calculations and their applications to biomolecular problems. He/She will also be a member of the Computational Systems Chemistry section. This post is suitable for chemists, physicists or biochemists with a strong background in computational chemistry and biochemistry simulations.

Potential applicants are advised to contact Dr Chris-Kriton Skylaris ( or Professor Jonathan Essex ( for additional information before submitting their applications. The post is available from 1st October 2012 with appointment in the first instance for one year that can be extended for periods up to 21 months in total. 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 Chris-Kriton Skylaris: Academic Unit of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ United Kingdom

The closing date for this post is 2 August 2012.

Please apply online through or alternatively telephone 023 8059 2750 for an application form. Please quote vacancy reference number 135012EB on all correspondence