Me, my PhD supervisor Toni and her son.

I’m happy to share that 2 weeks ago I defended my PhD thesis at the @edinburghchem.bsky.social! Thanks to Julien Michel and @pstansfeld.bsky.social for a lovely viva. Massive thanks also to the best PhD supervisor and mentor @ppxasjsm.bsky.social 🫶🏼

Such a pleasure to have the opportunity to teach at the very summer school I attended as a first-year PhD student 3 years ago 🤩 Thanks to @colegroupncl.bsky.social, @matteodegiacomi.bsky.social & @ppxasjsm.bsky.social for letting me tag along ☺️

All Roads Lead to Carbinolamine: QM/MM Study of Enzymatic C-N Bond Cleavage in Anaerobic Glycyl Radical Enzyme Choline Trimethylamine-Lyase (CutC) The anaerobic glycyl radical enzyme choline trimethylamine-lyase (CutC) is produced by multiple bacterial species in the human gut microbiome and catalyzes the conversion of choline to trimethylamine ...

Go check out our preprint on simulations of CutC on ChemRxiv!

Marko Hanževački has done great work on this and it’s always a pleasure to work with him and @adrianmulholla1.bsky.social 🚀

chemrxiv.org/engage/chemr...

I had a great time presenting at the Tech me out / Bug battle 101 event of Pint of Science earlier this week!

Thanks for the organisers for having me and thanks everyone who made it to the event and for asking really good questions. Hope to do it again in the future!

#pint25

✨️ #pint25 is starting today!✨
3 nights of fun science talks for everyone in pubs, come meet & chat with scientists!

👀🎟 Discover the programme and grab your tickets here pintofscience.co.uk

🗓️ 19-21 May 2025
📍45 locations across the UK
👓 400 events

Bug Battle 101 Join us as we explore the world of bugs and germs! Discover how physics, chemistry, and biology are teaming up to fight antibiotic-resistant superbugs and …

Physics, chemistry and biology walk into a bar… and you get my #pint25 talk! Come along to Leith Depot in Edinburgh to find out how we might find sidekicks for superbug-fighting antibiotics 🦸🏻‍♀️👀

Tickets here: tinyurl.com/39cthcn4

@ppxasjsm.bsky.social and I were delighted to collaborate on this with Marko Hanževački, Papu Kalita and @adrianmulholla1.bsky.social

Correlation between calculated and experimental binding free energy with a Pearson's R of 0.77 and MAE of 1.15 kcal/mol.

… an upgraded Amber force field for zinc metalloproteins taken from literature. The correlation is significantly improved, but the average errors are greater when compared to the restraint approach. Check out the full paper for analysis of outliers and extensive QM/MM and MM/MD simulations!

Correlation between calculated and experimental binding free energy with a Pearson's R of 0.55 and an MAE of 0.86 kcal/mol.

For VIM-2, a metallo-β-lactamase, the first model we evaluated was a distance restraint -based model. While the results are somewhat predictive, there is still room for improvement, which we already saw in the second model evaluated which is…

Correlation between calculated and experimental binding free energy, with a Pearson correlation coefficient of 0.93 and a mean absolute error of 0.45 kcal/mol.

For KPC-2, a serine-β-lactamase, standard RBFE protocols and an Amber force field lead to excellent correlation with experiment and low mean errors.

Protocols for Metallo- and Serine-β-Lactamase Free Energy Predictions: Insights from Cross-Class Inhibitors While relative binding free energy (RBFE) calculations using alchemical methods are routinely carried out for many pharmaceutically relevant protein targets, challenges remain. For example, open-sourc...

Can we do alchemistry with zinc? That’s the question we set out to answer in our paper tinyurl.com/j88h4n73. where we calculated binding free energies (RBFE) of known inhibitors with cross-class inhibition against serine- and metallo-β-lactamases, using open-source RBFE methods and metal models.