Research Fellowship in Computer Programming for Molecular Simulation

Applications are invited for a Research Fellow in Computer Programming for Molecular Simulation to work with Professor Peter Coveney in the Department of Chemistry at University College London. The successful candidate will join a very active cross-disciplinary group in the Centre for Computational Science. A PhD degree in bio-molecular dynamics modelling for protein-ligand alchemical binding free energy determination is a minimal requirement together with demonstrable ability to programme in more than one high-level language.

This post will involve the computer programming of classical molecular dynamics and associated workflows in support of computer-based drug discovery and personalised medicine. This will be done in order to investigate the biophysical and biochemical origins of drug resistance in pathologies such as HIV, cancer, and antimicrobial resistance, using established molecular dynamics codes such as NAMD and OpenMM. The post will involve the benchmarking and production runs of such models, simulations and workflows on workstations, clusters, supercomputers and on distributed e-infrastructure.

The successful candidate must have a PhD (or near to being awarded a PhD) in bio-molecular dynamics modelling for protein-ligand alchemical binding free energy determination, with proven extensive parallel programming expertise in at least two languages (e.g. C++ and Python). The candidate must have experience with writing and executing automated workflows in parallel and distributed environments (supercomputers, clusters and/or cloud resources). They must also have experience using common molecular dynamics packages including at least one of NAMD, AMBER, GROMACS and OpenMM.

The post is funded by the European Commission and is available from 1 September 2019 or soon thereafter, for a period of 24 months initially. For more details and to apply, click here.