Prof. Natalie Fey

And sorry, it's not a hybrid event.

Erdős number - Wikipedia

Similar to 6 degrees of Kevin Bacon and the Erdos number, if you've published with Paul, your Pringle number is 1, if you've published with somebody who has published with Paul, it is 2, and so on...
en.wikipedia.org/wiki/Erd%C5%...

Looking forward to today's Stone Symposium www.bristol.ac.uk/chemistry/ne..., featuring Liam Ball, Derek Woollins and Michelle Ma, as well as our own Paul Pringle as the Stone Lecturer.
And if you can't join us in person, you can still work out your Pringle number...

A Solvent Selection Framework for Porous Organic Polymers Selecting suitable solvents to control the morphology and properties of novel functional materials remains a significant challenge, especially when there is limited or no prior knowledge of the material and its solubility. In this work, we present a solvent selection toolkit for functional porous organic polymers. We have developed the MLoc algorithm for the fast determination of Hansen solubility parameters (HSPs) for novel materials. This approach requires ultraviolet and visible (UV/vis) absorbance data, measured for a number of candidate solvents using a standard laboratory setup. Based on these measurements, MLoc determines the HSPs for novel porous organic materials using a centroid-location algorithm based on Hansen distance. The results of this algorithm can guide the fine-tuning of both morphology and carbon-capture performance of target polymers, which we illustrate in a case study. In this example, performing the polymer synthesis in solvents with HSPs most similar to the porous material has led to CO2 uptake improved by 220% compared to a reported analogue (from 2.16 to 6.95 wt %). Using MLoc, we have also compiled a HSP database for 17 porous organic polymers, enhanced with data for over 80 reactions, sampling different conditions, which we present as a resource for future data-driven research in this area.

Very pleased this work from Xue Fang's PhD and a collaboration with the Faul group is published: A Solvent Selection Framework for Porous Organic Polymers | Journal of Chemical Information and Modeling pubs.acs.org/doi/10.1021/...

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 (TMA) and acetaldehyde. CutC has emerged as a promising therapeutic target due to its role in producing TMA, which is subsequently oxidized in the liver to form trimethylamine-N-oxide (TMAO). Elevated TMAO levels are associated with several human diseases, including atherosclerosis and other cardiovascular disorders─a leading cause of mortality worldwide. Understanding the catalytic mechanism of this enzyme should aid successful design of potent inhibitors. Here, we employed extensive molecular dynamics (MD) simulations to reveal that hydrogen bonding within the CutC active site plays a crucial role in orienting choline for the initial pro-S hydrogen abstraction, leading to the formation of the α-hydroxy radical. The reaction mechanism was explored with quantum mechanics/molecular mechanics (QM/MM). The performance of three density functionals (B3LYP-D3, ωB97X-D3, and M06–2X) was tested against DLPNO–CCSD(T) ab initio calculations. These results indicate that choline cleavage occurs via TMA migration leading to a stable product carbinolamine which likely undergoes 1,2-elimination to acetaldehyde and TMA in water. Mechanistic insights consistently support the TMA migration pathway over direct TMA elimination, providing clear evidence for the preferred reaction mechanism. Two distinct mechanistic pathways were identified: one with a relatively high activation energy barrier, and the other with a lower barrier which is in a good agreement with the previously reported experimental kinetic parameters. QM/MM MD simulations further confirm that Glu491 functions as a catalytic base, abstracting a proton from the α-hydroxy radical and thereby facilitating the experimentally observed C–N bond cleavage. The relative binding affinity of the reactant (choline) and product (carbinolamine) was estimated with alchemical relative binding free energy calculations, complemented by noncovalent interaction analysis. These results elucidate the molecular basis for differences in their interactions with CutC (particularly highlighting key electrostatic interactions with Asp216 and Glu491) providing insights for future inhibitor design.

New(ish) paper alert, with @adrianmulholla1.bsky.social and many others:
All Roads Lead to Carbinolamine: QM/MM Study of Enzymatic C–N Bond Cleavage in Anaerobic Glycyl Radical Enzyme Choline Trimethylamine-Lyase (CutC) | The Journal of Physical Chemistry B pubs.acs.org/doi/10.1021/...

Following on from the PDRA post a little while back, we also have opportunities for PhD students.

On 12 November we will be hosting the prestigious Stone Symposium here in Bristol.

Paul Pringle (Bristol) is this year's Stone Lecturer, with further talks from Liam Ball (Bristol), Michelle Ma (@kclchemistry), and J. Derek Woollins (St. Andrews)

Find out more and register: t.co/KgxZq0DgjK

Keep at it!
Although, we had one growing through a shrub, fortunately at the back of the garden, and the shrub is long gone, but the bindweed is still around.
I can generally keep it at bay in the beds, but didn't pay enough attention last year. At least it's pretty...

You may need to be a gardener to understand, but this weekend I was hand-weeding a bed where lots of bindweed has appeared, and I found one from the start of the root and followed it all the way into a tree, removing it intact. Easily one of the best things to happen all week!

Paging @professor-dave.bsky.social

Will so, thank you.

Week off is not going to plan! Bother.

With pleasure!

If I buy some copies from bookshops.org, is that OK for both you and our local booksellers? I have a bunch of nieces and nephews and am good to pay for this!

Thanks Nessa, we both appreciate the help!

Here's what she's done:
"I’ve added a “download data” button which downloads the dataset to the participants computer and added some more advisory information in the “task conditions” section."
She's also asked me to share her email: Jasmine Dehaney <qa24290@bristol.ac.uk>

I'll let my student know, thanks for flagging it!

Should work now, could you possibly check, please?

Let me see what I can do about that!

For those with beginner-level coding experience who are happy to continue, the study also includes:
Stage 2: a simple coding exercise.
Stage 3: a brief follow-up reflection survey.

Participation is anonymous and open to anyone aged 18 or over.
Stage 1 is a short online survey that takes around 10-15 minutes: forms.cloud.microsoft/e/JK8e8Gt1NX

Paging the #CompChemSky and #iTeachChem communities: Could you please help my MSc student with an education project, exploring how gen AI shapes the way we think, solve problems, and build confidence.

Our neighbours daughter is getting married tomorrow. Since I made crochet koalas for her sister's wedding last year, it was lemurs this time. And a trombone and a euphonium. So this is what I just dropped off:

When I was doing my PhD, there were about 8 female professors in Chemistry in the UK.
I'm the 4th female professor in the School of Chemistry, and currently the only one in Physical and Theoretical Chemistry. Things are changing, albeit slowly.

And just in case it helps somebody to know this, 10 years ago I was out of a job and rapidly running out of prospects for working as an academic in Chemistry. With kind help from fairy godmothers and hairy godfathers, it has worked out OK in the end.

It’s also the start of my sabbatical and I plan to spend the next year on delivering some long-overdue manuscripts, progressing projects and collaborations, and learning some new data skills.

I'm excited to share that my promotion to Professor becomes effective today. It took more than a village, and I’d like to thank family, friends, students, colleagues and collaborators for all of their support.

Still time to apply, closing on Sunday, 3rd August 2025!

Posts with @bedcatalysis.bsky.social, Ali Lennox and me.
#ChemSky #CompChemSky #ChemJobs #UKChemJobs

Postdoc opportunities with @bedcatalysis.bsky.social, Ali Lennox and yours truly coming up soon, PhDs to follow. #ChemSky #CompChemSky #ChemJobs #UKChemJobs