Prof. Natalie Fey
nataliefeynls.bsky.social
Prof. Natalie Fey
@nataliefeynls.bsky.social
Professor @BristolChem, gardener, drinker of tea, Labrador executive assistant. Counts in German & swears in English. She/Her. All views my own.
ORCID: 0000-0003-0609-475X
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...
2025: Stone 2025 | School of Chemistry | University of Bristol
www.bristol.ac.uk
November 12, 2025 at 8:58 AM
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/...
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.
pubs.acs.org
November 5, 2025 at 11:56 AM
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/...
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.
pubs.acs.org
November 5, 2025 at 11:52 AM
Following on from the PDRA post a little while back, we also have opportunities for PhD students.
Passionate about sustainable catalysis for synthesis? Three fully-funded (UK/home) PhD studentships in homogenous catalysis with Earth-abundant metals available at Bristol! Come and join the drEAMcat Prosperity Partnership collaboration between the University of Bristol, AstraZeneca and Labman.
www.bristol.ac.uk
October 17, 2025 at 7:15 AM
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
http://www.rsc.org/events/detail/82458/stone-symposium
t.co
October 2, 2025 at 7:08 AM
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!
September 1, 2025 at 9:23 AM
Week off is not going to plan! Bother.
August 13, 2025 at 4:22 PM
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.
August 8, 2025 at 12:56 PM
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:
August 2, 2025 at 1:48 PM
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.
August 1, 2025 at 7:17 AM
Still time to apply, closing on Sunday, 3rd August 2025!
As promised, postdoc positions at BristolUni.bsky.social available in homogeneous catalysis and computational chemistry exploring the replacement of palladium catalysts by Earth-Abundant Metals: www.bristol.ac.uk/jobs/find/de...

#ChemSky #CompChemSky #ChemJobs #UKChemJobs
July 29, 2025 at 7:13 AM
As promised, postdoc positions at BristolUni.bsky.social available in homogeneous catalysis and computational chemistry exploring the replacement of palladium catalysts by Earth-Abundant Metals: www.bristol.ac.uk/jobs/find/de...

#ChemSky #CompChemSky #ChemJobs #UKChemJobs
July 11, 2025 at 12:22 PM
Postdoc opportunities with @bedcatalysis.bsky.social, Ali Lennox and yours truly coming up soon, PhDs to follow. #ChemSky #CompChemSky #ChemJobs #UKChemJobs
Exited to announce the EPSRC drEAMcat Prosperity Partnership between bristoluni.bsky.social, AstraZeneca and Labman. This programme will explore replacing palladium catalysts with those based on Earth Abundant Metals in drug production. Postdoc posts (catalysis and computation) coming soon!
UK businesses and academia partner up in cutting-edge research #EPSRC #AcademicSky
July 10, 2025 at 9:52 AM
And I forgot the tags #iTeachChem #ChemSky! And it's free!
We are organising a one-day symposium in memory of Chris Adams, here in Bristol Chemistry on 27th June 2025, from 10 am. Details, programme and registration form here: cjasymposium.blogs.bristol.ac.uk
Please register by the end of this week if you plan to come for dinner.
June 3, 2025 at 10:25 AM
We are organising a one-day symposium in memory of Chris Adams, here in Bristol Chemistry on 27th June 2025, from 10 am. Details, programme and registration form here: cjasymposium.blogs.bristol.ac.uk
Please register by the end of this week if you plan to come for dinner.
June 3, 2025 at 10:22 AM
Another embarrassing dumpster fire for democracy?
Potential impact on international events, too, perhaps they jinxed it with the tight timeline for handover.
May 6, 2025 at 11:43 AM
A new opportunity to come and work with us - note that this is a fixed-term post: www.jobs.ac.uk/job/DMU792/l...
Lecturer in Computational Chemistry and Scientific Computing at University of Bristol
Discover an exciting academic career path as a Lecturer in Computational Chemistry and Scientific Computing at jobs.ac.uk. Don't miss out on this job opportunity - apply today!
www.jobs.ac.uk
April 23, 2025 at 10:54 AM
Can't attach picture to a chat message, but this one is for @bedcatalysis.bsky.social...
April 14, 2025 at 6:58 AM
Reposted by Prof. Natalie Fey
My thoughts on the “pharmaceutical tariffs” issue, and an explanation of just what a morass it is.
Pharmaceutical Tariffs: The What and the How
www.science.org
April 9, 2025 at 4:22 PM
Sound advice!
I'm beginning to appreciate the one about checking the font size and lighting by someone over 50. Especially yesterday, when I forgot my computer glasses and spent all day squinting...
I have three reviews to go for the Obs but today, after 180 of them, is my last column for OFM. So I thought I’d summarise my searing advice from the last 15 years: the wisdom, the provocations and the occasional stupidities. Enjoy. Or grind your teeth. Your call

www.theguardian.com/food/2025/fe...
This is my final OFM column. Here’s what I’ve learned about buffets, ‘clean eating’ and what not to serve food on | Jay Rayner
Much has changed in the food world but there are a few truths that still hold
www.theguardian.com
February 20, 2025 at 12:46 PM
Reposted by Prof. Natalie Fey
Hi friends, we are hiring for a non-lab-based undergraduate summer intern! Paid position, for students who can be based in UK. Please share with those who may find it relevant! #AZProud #chemjobs #ukchemjobs #chemsky 🧪
www.linkedin.com/posts/nessac...
Nessa Carson on LinkedIn: Chemistry Data Summer Internship
Are you, or do you know, a passionate chemistry or chemical engineering undergraduate in the UK looking for a non-lab-based summer internship (aimed at 3rd…
www.linkedin.com
February 6, 2025 at 6:06 PM
And we have reached day 100 of January! (Or so it feels.)
January 31, 2025 at 7:49 AM