Computational Postdoctoral Research Associate

University of Oxford; Oxford; On-site; GBP 39,000 - 48,000; Full time

Job summary

University of Oxford invites applications for a postdoctoral Computational Chemist/Biophysicist to lead molecular simulation work, including free energy calculations, for the Gr-ADI project.

You will work in the MMM Unit at the John Radcliffe Hospital, Oxford, applying MD and alchemical methods to identify how mutations affect ligand binding and guide lead optimisation. Full-time, fixed-term for 24 months, funding to 28 Feb 2029.

Qualifications

• PhD in computational chemistry or biophysics.
• Experience setting up, running and analysing molecular dynamics simulations.
• Ideally with alchemical free energy simulations on protein/ligand complexes.
• Familiarity with Linux/Unix and Python3.
• Interest in antimicrobial resistance and drug development is advantageous.

Responsibilities

• Lead on molecular simulation work for the Gr-ADI project.
• Prepare, run and analyse required molecular simulations and update the project team.
• Identify suitable target/ligand complexes and potentially update them based on results.
• Mentor junior group members (e.g. DPhil students) and provide support to others.
• Present abstracts and manuscripts; participate in scientific meetings as needed.

Skills

Molecular dynamics simulations

Free energy calculations

Python programming

Linux/Unix

High-performance computing

Education

PhD in computational chemistry or biophysics

Job description

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. 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 biophysics 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 would love to hear from you.

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.

£39,424 to £47,779 p.a.