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Developing computational models to understand the evolution of bidirectional catalysts in biology

Proteins are complex biological macromolecules coordinating a plethora of biological functions in the cell. Some proteins, i.e. enzymes, catalyse biological reactions. While some of these reactions are unidirectional, in nature we have efficient catalysts like triosephosphate isomerase which catalyse both the forward and reverse reactions i.e., a bi-directional catalyst. Understanding the evolution of protein dynamics in bi-directional catalysts, will help in protein design.

Therefore the goals of this project are to:

  • identify multiple bi-directional enzymes with experimental data (X-ray, NMR, etc.)
  • perform molecular dynamics (MD) simulations of the protein systems with and without substrates
  • analyse the MD data to understand and develop a computational model of protein dynamics

Skills and Experience:Ideal candidate will have BSc and/or MSc degree in Physics/Chemistry/Biology, with programming skills in python/R. Experience of working on linux based OS and knowledge of MD simulations would be an advantage.

How to apply

If you are interested in applying for the above PhD topic please follow the steps below:

  1. Contact the supervisor by email or phone to discuss your interest and find out if you would be suitable. Supervisor details can be found on this topic page. The supervisor will guide you in developing the topic-specific research proposal, which will form part of your application.
  2. Click on the 'Apply here' button on this page and you will be taken to the relevant PhD course page, where you can apply using an online application.
  3. Complete the online application indicating your selected supervisor and include the research proposal for the topic you have selected.

Good luck!

This is a self funded topic

Brunel offers a number of funding options to research students that help cover the cost of their tuition fees, contribute to living expenses or both. See more information here: The UK Government is also offering Doctoral Student Loans for eligible students, and there is some funding available through the Research Councils. Many of our international students benefit from funding provided by their governments or employers. Brunel alumni enjoy tuition fee discounts of 15%.

Related Research Group(s)

Computational Biology

Computational Biology - Developing and applying novel methodologies for computational modelling, simulation and analysis of biological systems