Research Fellow; Molecular Dynamics and Computational Chemistry

The University of Southampton is seeking a full-time Research Fellow in Molecular Dynamics and Computational Chemistry. The role involves developing computational models to study molecular interactions relevant to antimicrobial systems and biomolecular interfaces. Candidates should have a PhD in a related field and experience with molecular dynamics simulations. The position offers benefits like generous leave, pension schemes, and flexible working options, but is not remote.
Position: Research Fellow (Molecular Dynamics and Computational Chemistry)
Location: Wooburn Green

Organisation/Company UNIVERSITY OF SOUTHAMPTON Research Field Chemistry Researcher Profile First Stage Researcher (R1) Final date to receive applications 12 Apr 2026 - 00:00 (UTC) Country United Kingdom Type of Contract Other Job Status Full-time Is the job funded through the EU Research Framework Programme? Not funded by a EU programme Is the Job related to staff position within a Research Infrastructure?

No
Offer Description

This is an exciting time to join the University of Southampton, a global top-100 university with a reputation for delivering world-class education and research that addresses some of society’s most pressing challenges.

We are seeking a Research Fellow in Molecular Dynamics and Computational Chemistry to join the School of Electronics and Computer Science (ECS) at the University of Southampton. The successful candidate will contribute to an interdisciplinary research programme developing computational models to understand molecular interactions relevant to antimicrobial systems, biomolecular interfaces, and catalytic processes. The project will use molecular dynamics simulations to understand molecular mechanisms of metal-based antimicrobial systems and biomolecular interactions, supporting the design of next-generation antimicrobial materials.

The role will involve performing molecular dynamics simulations and computational modelling to investigate interactions between biomolecules, materials, and catalytic systems. The postholder will develop and apply advanced simulation techniques, analyse molecular simulation data, and contribute to collaborative research combining computational modelling with experimental studies.

You will also contribute to research publications, collaborative research projects, and the development of future research proposals within a multidisciplinary research environment spanning engineering, materials science, and microbiology.

About you

You will hold a PhD in Computational Chemistry, Chemical Physics, Materials Science, Biophysics, Computational Biology, Biomedical Engineering, or a closely related discipline (or equivalent professional experience).

You will have experience in molecular dynamics simulations of biomolecular or materials systems, using simulation platforms such as GROMACS, NAMD, AMBER, LAMMPS, or similar tools.

Experience in one or more of the following areas would be advantageous:
• Biomolecular modelling or enzyme catalysis
• Metal–biomolecule or catalytic system simulations
• Quantum mechanical methods (e.g., DFT or QM/MM)
• Enhanced sampling or free-energy calculations
• Programming or scripting for computational research (e.g., Python, MATLAB, Bash)

You will be motivated to work in a multidisciplinary research environment, collaborating with experimental scientists and computational researchers to develop innovative computational approaches that support interdisciplinary research.

What we can offer you

We offer some fantastic benefits including generous annual leave (plus an additional 6 University closure days and bank holidays), a company pension scheme, discounted private healthcare and dental, company sick pay, flexible working options, and excellent family leave arrangements.

You will benefit from access to the University’s excellent research infrastructure, training and development opportunities, and a vibrant interdisciplinary research environment.

Southampton is a dynamic coastal city with excellent transport connections and offers a fantastic place to live, work and collaborate.

Equality, diversity and inclusion

We are proactive in fostering a culture of inclusion, respect and equality of opportunity. We select candidates based on merit and ability and aspire to thrive in the diversity of our workforce.
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