Research Associate in Computational Chemistry and Molecular Simulation Research

The role

A postdoctoral research position is available in the group of Prof. Adrian Mulholland as part of the European Research Council (ERC) Advanced Project PREDACTED (Predictive computational models for Enzyme Dynamics, Antimicrobial resistance, Catalysis and Thermoadaptation for Evolution and Design, https://cordis.europa.eu/project/id/101021207). This project involves the application of computational chemistry and molecular simulation methods to investigate the determinants of enzyme dynamics, activity and inhibition. This project uses molecular simulations to investigate how enzymes function, how they achieve their catalytic power, how they are inhibited (including allosteric inhibition and regulation). Enzymes involved in antibiotic resistance are a particular focus. Researchers develop and apply simulation models to predict and analyse protein structure, dynamics and interactions. This will address important challenges associated with enzyme evolution, thermoadaptation and engineering (e.g. for biocatalysis). This project is based in the Centre for Computational Chemistry, School of Chemistry, University of Bristol. The School of Chemistry is ranked first in the UK in the latest Research Excellence Framework (Times Higher Education analysis of REF2021).

What will you be doing?

You will develop and apply molecular simulation methods to model protein dynamics and interactions. This will include developing methods based on machine learning, and developing and applying simulation methods and models for equilibrium and nonequilibrium molecular dynamics simulations. You will model meta-lactamases enzymes involved in resistance to antibiotics. You will also build models for simulations of proteins. You will simulate enzyme complexes and test effects of ligand binding. You will model simulate effects of protein dynamics on enzyme complexes. You will develop and test models to predict and analyse enzyme inhibition. You will link simulation methods with machine learning tools. You will analyse effects of mutations, contribute to protein and inhibitor design and to the interpretation of experimental data. You will work closely with experimental biochemists and structural biologists in studying enzymes.

You should apply if

You are a highly motivated computational molecular scientist looking to take the next step in your research career by joining a leading research group, develop skills in biomolecular simulations, machine learning and data analysis, and the opportunity to collaborate with experiments. This position would suit a researcher who has recently completed a PhD in Chemistry, Biochemistry or close to completion or related field and expertise in computational chemistry, molecular simulation and machine learning. This project will provide excellent experience of simulation methods, data analysis and advanced computing, and the opportunity to work with high performance computing and machine learning.

Additional information

Contract type: Open ended with fixed term until 30/09/26

This advert will close at 23:59 UK time on 31/07/2025

For informal queries, please contact:

Prof. Adrian Mulholland, Adrian.Mulholland@bristol.ac.uk

Our strategy and mission

Available documents

• Science Engineering Further Particulars 2024-2025.pdf
• ACAD108212 - Research Associate - JD.pdf

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