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University of Oxford

Computational Postdoctoral Research Associate in Molecular Simulations for Gram-Negative Antibiotic Discovery University of Oxford in United Kingdom

Degree Level

Postdoc

Field of study

Chemistry

Funding

This is a full-time, fixed-term postdoctoral position with funding available for 24 months. The salary is £39,424–£47,779 per annum, and the role includes an excellent benefits package such as annual leave, pension, hybrid working, childcare and family leave schemes, travel loans, and employee assistance services.

Deadline

Nov 18, 2026

Country flag

Country

United Kingdom

University

University of Oxford

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Keywords

Chemistry
Biomedical Engineering
Biophysics
Biology
Computational Chemistry
Molecular Dynamics
Antibiotic Resistance
Drug Development
Antibiotic Discovery

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About this position

The University of Oxford is recruiting a Computational Postdoctoral Research Associate to support the Gram-Negative Antibiotic Discovery Innovator (Gr-ADI) project. The research focuses on discovering novel small molecules that inhibit key protein targets in Klebsiella pneumoniae, with the goal of developing new antimicrobials to treat infections and address antimicrobial resistance.

The postholder will lead molecular simulation work, including free energy calculations, to investigate protein–ligand complexes. A central scientific objective is to determine how genetic mutations may reduce ligand binding and contribute to antimicrobial resistance. These results will guide the optimisation of lead compounds and help the wider team identify promising target and ligand combinations.

The researcher will work within the Modernising Medical Microbiology Unit at the John Radcliffe Hospital in Oxford. The interdisciplinary research environment brings together clinical and laboratory microbiology, public health, genomics, whole-genome sequencing, metagenomics, statistics, machine learning, bioinformatics, and software engineering. The unit aims to translate research findings rapidly through relationships with the NHS, public health organisations, and industry.

Responsibilities include selecting suitable target–ligand complexes, preparing and running classical molecular dynamics and free energy simulations, analysing simulation results, communicating findings to the project team, and contributing to scientific abstracts and manuscripts. The postholder will also attend relevant scientific meetings and conferences and provide advice and support to less experienced researchers, including DPhil students and colleagues from other disciplines.

Funding details

This is a full-time, fixed-term postdoctoral position with funding available for 24 months. The salary is £39,424–£47,779 per annum, and the role includes an excellent benefits package such as annual leave, pension, hybrid working, childcare and family leave schemes, travel loans, and employee assistance services.

What's required

Applicants must 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. Experience with alchemical free energy simulations on protein/ligand complexes is desirable. Familiarity with Linux/Unix command-line environments and high-level programming languages, preferably Python 3, is required. Familiarity with high-performance or cloud computing and an interest in antimicrobial resistance and drug development are advantageous but not required. Applicants must submit a CV and a supporting evidence form addressing each essential and desirable selection criterion; no covering letter is required.

How to apply

Apply online through the University of Oxford vacancy portal. Upload a CV and the required supporting evidence form, explaining how you meet each essential and desirable criterion; no covering letter is required.

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