Computational Postdoctoral Research Associate

University-of-Oxford; Oxford; On-site; GBP 42,000 - 56,000; Full time

Benefits offered by this job

38 days annual leave (pro rata for PT)

An excellent contributory pension

Family leave schemes

Cycle and electric car loan schemes

Employee Assistance Programme

Membership to social and sports clubs

Discounted bus travel and travel loans

Weekly coffee and cake mornings, and 社

Job summary

The University of Oxford is seeking a Computational Postdoctoral Research Associate to lead molecular simulation work for the Gr-ADI project. You will conduct free energy calculations to identify mutations affecting ligand binding, guiding lead optimisation against Klebsiella pneumoniae targets.

Based in the MMM Unit at Oxford's John Radcliffe Hospital, you will collaborate across microbiology, genomics, statistics and software engineering.

Qualifications

• PhD in a relevant scientific subject (computational chemistry or biophysics).
• Experience setting up, running and analysing classical molecular dynamics simulations.
• Ability to perform alchemical free energy calculations on protein/ligand systems.

Responsibilities

• Lead on molecular simulations and free energy calculations for Gr-ADI targets.
• Identify suitable target/ligand complexes and run simulations; analyse results.
• Prepare scientific abstracts and manuscripts; present findings to the team.
• Mentor DPhil students and support other group members; participate in meetings.

Skills

Molecular dynamics

Free energy calculations

Python3

Linux/Unix

High-performance computing

Drug discovery

Education

PhD in computational chemistry/biophysics

Tools

GROMACS/AMBER

Python3

Job description

Computational Postdoctoral Research Associate

About the role

We are seeking a creative, collaborative and enthusiastic computational chemist or biophysicist to lead on the molecular simulation work, including free energy calculations, to support our Gram-Negative Antibiotic Discovery Innovator (Gr-ADI) project.

This is an exciting opportunity for a postdoctoral researcher to join an interdisciplinary research team who are working together to discover novel small molecules able to inhibit key protein targets in Klebsiella pneumoniae with the aim that these could be used as antimicrobials to treat infections. The key scientific objective for the postholder will be help mitigate the emergence of antimicrobial resistance by using free energy simulations to identify, for each target/lead pair, which genetic mutations reduce the binding of the ligand, and thereby could lead to resistance. By being part of the core team your results will help guide subsequent optimisation of the lead compounds.

The postholder will be based in the Modernising Medical Microbiology (MMM) Unit at the John Radcliffe Hospital in Oxford (https://www.expmedndm.ox.ac.uk/mmm). Expertise within MMM spans clinical and laboratory microbiology, public health, genomics (including WGS and metagenomics), statistics, machine learning, bioinformatics and software engineering, with a culture in which knowledge is shared and individuals supported. We aim to improve population and individual health through our research and ensure our findings are applied quickly through our relationships with the NHS, public health bodies and the private sector.

The main responsibilities will include working with the wider team to identify suitable target/ligand complexes, preparing, running and analysing the required molecular simulations, updating the project team with your results, which may in turn lead to updated target/ligand complexes. You will need to manage your time, lead on the production of scientific abstracts and manuscripts and attend, where necessary, scientific meetings and conferences. As an experienced researcher you will be expected to provide advice and support for other group members who may be less experienced (e.g. DPhil students) or are trained in a different discipline.

About you

You will hold a PhD in a relevant scientific subject such as computational chemistry or biophysicist and have experience setting up, running and analysing classical molecular dynamics simulations and ideally also have carried out alchemical free energy simulations on protein/ligand complexes. You will have familiarity with Linux/Unix command-line environments and high-level programming languages, preferably Python3. Familiarity with high-performance computing and/or cloud computing and an interest in antimicrobial resistance and drug development would be advantageous but not required.

If you have experience in molecular simulation and want to apply your skills and experience to a real-world problem, in this case to help discover new antimicrobials, we’d love to hear from you.

Benefits of working

In return we offer an excellent benefits package including:

• 38 days annual leave (pro rata for part time)
• An excellent contributory pension scheme
• Family leave schemes
• Cycle and electric car loan schemes
• Employee Assistance Programme
• Membership to social and sports clubs
• Discounted bus travel and travel loans
• Weekly coffee and cake mornings, and social events throughout the year

This role is based in Oxford and offered on a full-time basis. It is a fixed-term post with funding available for 24 months and the project is funded until 28 Feb 2029.

The closing date for applications is noon on Wednesday 18/11/2026. Interviews will be held as soon as possible thereafter.