• Economic and Social Research Council Featured Post Docs

Research Software Scientist for Molecular Simulation

  • Application Deadline
    Deadline:
    03 January 2020
  • Job Salary
    £35,965 to £43,470 Inclusive of London Allowance.
  • Website
  • Contact Name
    Contact:
    Prof Peter Coveney


Applications are invited for a Research Software Scientist 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. Applicants must have a PhD in physics, chemistry, biochemistry, biology, materials science, applied mathematics, computer science or a related area and at least 2 years of experience in modelling and simulation using the molecular dynamics method (either within or beyond the PhD) in a high performance computing environment, with proven extensive parallel programming expertise in at least two languages (e.g. C++ and Python). Evidence of strong software development skills and accomplishments must be provided.

The appointee will advance our work in computer-based drug discovery and personalised medicine. Our main focus is employing molecular dynamics simulations to investigate origins of drug resistance in pathologies such as HIV, cancer, and antimicrobial resistance, some in combination with machine learning methods. A major focus of this position will be developing automated workflows using the NAMD and OpenMM packages to perform binding free energy calculations. The postholder will be responsible for running large simulation campaigns on ultra-high-end supercomputers, including Summit, currently number one in the Top500 list of supercomputers worldwide.

The post is funded by the European Commission and is available immediately, for a period of 24 months initially.

The successful candidate must have a PhD (to have been awarded by the time the post is taken up) 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). Applicants must have experience in the use of at least one common molecular dynamics package such as NAMD, AMBER, GROMACS or OpenMM.

A Job Description and Person Specification can be accessed at the bottom of this page. Please include a publication list along with CV. To apply for the vacancy please click on the 'Apply Now' button below.
Please quote the reference number 1844201 in your application.

Informal enquiries should be addressed to Prof Peter Coveney ().

Any queries on the application process can be directed to Judith James –

Closing Date: 3 January 2020.
Latest time for the submission of applications: 23:59.
Interview Date: TBC.

We particularly welcome female applicants and those from an ethnic minority, as they are under-represented within UCL at this level.

Email Enquiry

Recipient: Prof Peter Coveney
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