School of Chemistry PhD students Jenke Scheen from the Michel group, Yuan Gao from the Guy Lloyd-Jones group and Optima CDT 4th year PhD student Daisy Dickinson have all been named as finalists in the prestigious STEM for Britain national awards.
The STEM for Britain poster competition is an annual interdisciplinary event held in Parliament since 1997. Early-stage researchers from UK universities are given the chance to present their work in the House of Commons in front of a lay audience consisting of MPs and the Parliamentary & Scientific Committee. A diverse array of scientific themes is represented at the event, of which chemistry is supported by the Royal Society of Chemistry. Edinburgh South MP, Ian Murray will be in attendance on the day to support Jenke and Yuan Gao.
The STEM finals allow the very best students to showcase their work in parliament. The University of Edinburgh is a world class university because of the world class researchers and students who choose to study and work there. It’s an amazing achievement to reach these prestigious national awards and I wish Jenke Yuan and Daisy all the very best of luck. They are certainly the best of the best and deserve their recognition.
Jenke Scheen’s will be presenting his PhD research done in the Michel research group. This work focuses mostly on the interplay between Free Energy Perturbation (FEP) and machine learning (ML) methodologies. Early-stage drug discovery campaigns pose major challenges to the pharmaceutical industry, mostly owing to large costs and high rate of failure of high-throughput screening of candidate molecules to the therapeutic target in question. Recent advances in computational chemistry and molecular simulation offer promising techniques that allow researchers to conduct these screenings virtually; especially Alchemical Free Energy (AFE) calculations have increasingly gained traction in solving the ligand-optimisation problem in both academic and corporate drug discovery. Free Energy Perturbation (FEP) - where candidate molecules are transformed into each other virtually to compute the relative free energy of binding - has been one of the most tractable AFE techniques and is being offered by major commercial software suppliers such as Cresset (UK) and Schrödinger (US).
The poster that Jenke will be presenting at Parliament is titled; “A Data-Driven Approach To Relative Free Energy Perturbation Reliability Predictions For Alchemical Free Energy Calculations In Drug Design.” In this work, we have investigated ways of training ML models to predict the reliability (i.e. the likelihood of whether the prediction will be accurate compared to experimental validation) of a given FEP calculation. The ability to predict this a priori is set to be invaluable for future developments of FEP methodologies.
I am thrilled and honoured to have been selected to present my research at the House of Commons for the STEM for Britain competition! This event will be an amazing opportunity to showcase my work with Dr Julien Michel and will be a fitting moment in the final semester of my PhD at the School of Chemistry.
This is a fantastic achievement for Jenke, that builds on a longstanding collaboration between my research group and the life sciences software company Cresset. Jenke's tireless efforts in researching new computational chemistry methodologies powered by AI have a real potential to help accelerate the discovery of future medicines. It is wonderful for Jenke to have an opportunity to showcase at the House of Commons the influence of computational chemistry on drug discovery.
Yuan Gao’s research has focused on adapting NMR spectroscopy for in situ reaction monitoring of phase-transfer catalysed reactions. Phase-transfer catalysis (PTC) enormously enhances the reaction rate between reagents located in immiscible phases. The main advantages of PTC including mild reaction conditions, inexpensive reagents, and simple work-up, which lead to the possibility of large-scale production, and make PTC appealing to industrial applications.
However, due to the inherent challenges associated with monitoring a heterogeneous system in situ, there is a lack of mechanistic investigation on PTC; most of the efficient phase-transfer catalysts have been developed by trial and error, which restricts their applications to a limited scope.
To address this, Yuan designed and developed an NMR-based in situ mixing device, which is portable and can be easily coupled to any NMR spectrometer to enable in situ reaction monitoring of heterogeneous system that requires agitation. To test the robustness of this device, Yuan applied it for investigation of a novel PTC fluorination developed by the Gouverneur group. The results are very promising: the data collected from conventional ex situ monitoring method and with our in situ device are in excellent agreement. Together with other techniques, a reaction mechanism was proposed, which could potentially guide further improvement of the current catalyst. We speculate that further development of the mixing device will promote mechanistic investigations of PTC reactions in general.
I am so excited when I received the email and realised that I will have chance to present my research at the House of Commons. Although it was evening, which means very early morning in my hometown, I shared this good news with my family immediately
Yuan is an exceptional young PhD student who has a quiet determination to succeed in everything she does. Her poster will describe a new method for controlled agitation during in situ analysis of hetereogenous reactions by NMR spectroscopy. The design and construction of the novel apparatus for this was a collaboration with Dr Andrew Hall (GLJ group), Ted King at TgK Scientific, and our amazing technical staff Lloyd Mitchell and George Steedman. Yuan has been applying the new apparatus in collaboration with Professor Veronique Gouverneur FRS at Oxford, to investigate a challenging phase transfer catalysis process. I am delighted that Yuan has been selected for this prestigious and highly competitive event.’
Daisy Dickinson is a 4th year OPTIMA CDT student based at the School of Chemistry with a School of Engineering primary supervisor. Her research involves working to build a tuneable fluorescence microscope using liquid crystal lasers (LCLs). Liquid crystal technology, used ubiquitously within displays, is also capable of supporting laser emission from devices the size of a postage stamp. The specific liquid crystals that we use have a helical structure. By changing the tightness of the winding of the helix and by changing the organic dye component we can access laser emission from ultraviolet to infrared. The high tunability combined with narrow-linewidth provides us with unique, desirable laser properties.
In fluorescence microscopy it is key to specifically detect fluorescence from targeted cell compartments and by using LCLs, we can achieve wavelengths at the absorption maxima of these compartments, resulting in images with high signal to noise. In this way, our low power, tuneable, compact lasers can be used as portable, cheap and tailored microscopy light sources.
I was very privileged to get the opportunity to present and discuss my research at the STEM for Britain Engineering Finals at the House of Commons. To be able to discuss my research with fellow early career researchers, experts and MPs from all over the UK with respect to impact to all was both unique and eye opening.
I’m delighted with Daisy’s nomination for this award. Her project is a testimony to successful interdisciplinary research at the University of Edinburgh between the Institute of Genetics and Cancer, and the School of Engineering. I am continually impressed by Daisy’s ability to simultaneously become an expert in multiple fields, including cleanroom microfabrication, laser physics, liquid crystals, fluorescence microscopy and clinical biology, and to be able to successfully communicate with colleagues across all these disciplines. She is a great ambassador for the University. I look forward to some more exciting results from her soon, as we demonstrate how liquid crystal lasers can provide significant performance, cost and size benefits to biomedical imaging applications.
Commenting on the key role that School technical services team, Lloyd Mitchell and George Steedman made to Yuan Gao’s project, Technical Services Manager Dr David Brown said:
Lloyd and George have made invaluable contributions to Yuan’s project via their impressive skillset. They were able to innovate, problem solving in real-time and produce bespoke solutions and adaptations which not only saved the project considerable budget but also vastly improved the agility and ultimately time scales, than if we had had to source this expertise externally.
I am extremely proud of our highly talented PhD students, Yuan Gao and Jenke Scheen, who are two of the ten finalists in the Chemistry category in the prestigious STEM for Britain national poster competition. This recognises both the exceptional quality of research performed by our PhD students and the great support provided by our world-class academic colleagues, research groups, and technical services teams. The invitation for Yuan and Jenke to present their research at the Houses of Parliament during British Science Week is a fantastic opportunity.