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 physical and dynamical determinants of the temperature dependence of enzyme dynamics and activity. 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), how they adapt to different environmental/physical, conditions and how they evolve (e.g. to develop new activities). Researchers develop and apply simulation models that to predict and analyse enzyme dynamics and changes associated with temperature changes and with catalysis, for enzymes and other proteins in solution, and attached to surfaces. 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 to calculate physical properties such as heat capacity changes. This will include developing and testing simulation methods using equilibrium and nonequilibrium molecular dynamics simulations, for liquids and for proteins. You will also build and models for simulations of proteins attached to inorganic surfaces. You will simulate enzyme complexes and test effects of physical conditions. You will model reaction intermediates and simulate effects of protein dynamics on enzyme complexes. You will compare the results with theoretical predictions to test models and theories of enzyme catalysis and evolution. 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 engineering proteins and in designing and interpreting experiments.

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 and data analysis, and the opportunity to collaborate with experiments. This position would suit a skilled researcher with a PhD in Chemistry, Biochemistry or related field or working towards one, or equivalent professional qualification/experience and expertise in computational chemistry and molecular simulation. Experience of molecular dynamics simulations is essential. 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 funding until 30/09/26

This advert will close at 23:59 UK time on 15/04/2025

Interviews are anticipated to take place on 28/04/25

For informal queries, please contact: Prof. Adrian Mulholland, Adrian.Mulholland@bristol.ac.uk

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