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Molecular Modeller

University of Dundee - Biological Chemistry and Drug Discovery

Location: Dundee
Salary: £32,817 to £40,322 per annum
Hours: Full Time
Contract Type: Fixed-Term/Contract
Placed On: 24th September 2020
Closes: 25th October 2020
Job Ref: SLSC0784

We are seeking to appoint a highly motivated and skilled molecular modeller to join our Mode of Action group. The MoA group is embedded within the Wellcome Centre for Anti-Infectives Research (WCAIR) ( at the University of Dundee. The vision for the WCAIR is to tackle the urgent unmet medical need and lack of drug discovery research for Neglected Tropical Diseases (NTDs). WCAIR aims to integrate research in fundamental biology and translational research to deliver high-quality pre-clinical drug candidates for the treatment of NTDs.

The MoA group, led by Dr Susan Wyllie (, is focused on determining the mechanism of action and molecular targets of compounds that are phenotypically active. The group works closely with partners in academia and industry to provide information vital to guide drug discovery programmes. The successful candidate will work with the MoA group to identify and exploit putative drug targets. This will involve: developing structural models of molecular targets; developing an understanding of how compounds bind within the active sites of targets; molecular dynamics simulations; interpreting structure activity data; understanding how specific mutations drive compound resistance; and related activities to support the group. In addition, you will assist in the interpretation of data emanating from whole genome sequencing and large-scale proteomics studies. While you will be embedded within the MoA group, you will be supported by the Computational Chemistry group in the Drug Discovery Unit (, led by Dr Fabio Zuccotto. This group has access to a wide variety of software and its own compute cluster, as well as access to a larger computer cluster within the University.

To date, the MoA group has focused on kinetoplastid and Plasmodium parasites. We have developed an integrated drug target deconvolution strategy, employing an array of established and new methodologies encompassing high-throughput genetics, cell biology and chemical proteomics. Over the last 5 years we have published our work in major journals such as Nature, PNAS and ACS Infectious Diseases. We are currently in the process of expanding the scope of our research with regard to both disease area and methodology.

Who we're looking for:

  • Highly motivated, self-directed individuals qualified with a PhD in computational chemistry, bio/cheminformatics, or a related topic
  • Strong scientific background with an understanding of ligand-protein interactions and an understanding of protein structure
  • Experience in protein modelling
  • Experience in both structure-based and ligand-based drug discovery
  • Experience in bioinformatics - while significant experience of bioinformatics is not required, a willingness to learn is essential.
  • Experience in analysis large-scale proteomics datasets
  • A sound knowledge of commercial molecular modelling software (e.g. Schrödinger)
  • Willingness to learn the biology background to the project to be able to discuss projects in detail with other members of the team
  • Ability to work independently, and in close collaboration with discovery scientists as part of a team
  • Good time management and organisational skills
  • Strong interpersonal, communication and presentation skills
  • Ability to work flexibly

The post is fixed-term for 2 years and is available for an immediate start.  Salary will be between £32,817 - £40,322 depending on experience.

An appointment may be considered if you are shortly expected to be awarded a PhD, in this case the initial appointment would be made on the University’s Training Grade 7 salary scale.

For more information: Susan Wyllie ( or Fabio Zuccotto (

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