Supramolecular Host Engineering for Enhanced CWA Capture and Neutralisation

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

Background. We focus on a class of materials termed molecular capsules (https://doi.org/10.1039/D4CS00761A) 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. However, 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 an inherently 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 modelling the effect of non-covalent interactions on bond decomposition (https://pubs.rsc.org/en/content/articlelanding/2025/cp/d5cp00852b), and the workflows to implement such interactions into supramolecular hosts (https://pubs.rsc.org/en/content/articlelanding/2022/cc/d2cc00532h).
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). Additionally, you will gain research and communication skills, including 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 and University of Birmingham. The School of Chemistry is housed in the new £85M molecular sciences building, housing state-of-the-art laboratory and office space. UoB houses a significant high-performance computing facility, available to this project. The candidate will join the Tarzia Research group (https://tarziaresearchgroup.github.io) and the Michalchuk group (https://www.michalchukgroup.com/home) 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, as a community of over 150 nationalities in one of the UK’s most vibrant cities, 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). As the Ministry of Defence (MOD)’s in-government science and technology organisation, Dstl provides unique expertise, insight and innovation to maintain UK warfighting readiness in an increasingly dangerous and complex world. As MOD science and technology leaders, Dstl provides expert advice, analysis and capability across a wide range of applications including energetic materials, platform systems, cyber and chemistry, fulfilling our responsibility to further technological advances in UK sovereign capabilities and support to UK defence.

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