Supramolecular Host Engineering for Enhanced CWA Capture and Neutralisation in Birmingham

Applications are sought for a fully funded PhD 3-year studentship position in the School of Chemistry at the University of Birmingham in collaboration with the Defence Science and Technology Laboratory (Dstl).

Background: We focus on a class of materials termed molecular capsules that have potential applications as supramolecular hosts for sensing, separations and catalysis. Computational chemistry allows the design and discovery of new molecules and theoretical understanding. This is especially important when studying the behaviour of sensitive chemicals, like chemical warfare agents (CWAs), allowing for safe working outside of the lab. It is currently poorly understood how to model the interaction of CWAs with supramolecular hosts with respect to their encapsulation and destruction. Further, designing a supramolecular entity that effectively and selectively captures and subsequently destroys a CWA is a multi-dimensional problem requiring high-throughput computational approaches for practical usage.

The project: This project will develop a physics-informed computational workflow for the discovery of novel supramolecular host systems capable of effectively capturing and catalysing the decomposition of chemical warfare agents (CWAs). Working across the groups of Dr Andrew Tarzia and Dr Adam Michalchuk, and in collaboration with the scientists at Dstl, you will develop low-cost quantum mechanical approaches to model the effect of non-covalent interactions on bond decomposition, and the workflows to implement such interactions into supramolecular hosts. You will learn a wide range of molecular modelling and data-driven techniques, including a mixture of classical and quantum mechanics simulations, cheminformatics and machine learning, as well as collaborative software development, providing expertise for a broad range of future careers (e.g., academia, pharmaceuticals/materials industry, data science). You will also gain research and communication skills, with a strong emphasis on integrating computational and experimental chemistry. Additional training in a wide range of soft and hard skills is available at the University.

This studentship also comes with funds for training and travel, including conference and collaboration possibilities. The School of Chemistry is housed in the new £85M molecular sciences building, with state-of-the-art laboratory and office space. The University of Birmingham houses a significant high-performance computing facility available to this project. The candidate will join the Tarzia Research Group and the Michalchuk Group within the Computational Chemistry Section in the School of Chemistry.

The University of Birmingham was founded in 1900 on an anti-discrimination ethos accepting men and women on an equal basis. Today, with a community of over 150 nationalities, we remain committed to promoting equality, diversity and fairness irrespective of age, disability, gender, pregnancy or marital status, race, religion or belief, sexual orientation or gender identity.

Defence Science and Technology Laboratory (Dstl) is the Ministry of Defence’s in-government science and technology organisation, providing unique expertise to maintain UK warfighting readiness. Dstl offers expert advice across a wide range of applications including energetic materials, platform systems, cyber and chemistry, furthering UK sovereign capabilities and defence support.

Requirements: Competitive candidates should have or expect to receive a first or upper second (2.1) honours degree (or equivalent) in chemistry, materials sciences, or a related discipline, and have a strong interest in computational chemistry. Familiarity with software development (Python, git) and supramolecular chemistry would be an advantage. Please note this post is subject to Dstl security clearances.

Fees: Due to the available funding, the position is suitable for candidates eligible for home student rates. It carries an enhanced tax-free stipend above UKRI rates of approximately £26,000 per year, subject to annual inflationary increase.