Fees are now reduced!
Early-bird student fee: 100
Early-bird fee: 150
Register by 15/05 for these.
Full Student Fee: 150
Full Fee: 200
(We may be able to offer bursaries soon - check back on website)
NB We have just heard that we can reduce all levels of conference fees by £100!
Bear with us while we adjust the registration process.
Registration is open for the #CCPBioSim Annual Conference, 6-8 July, Bristol, UK!
See: www.ccpbiosim.ac.uk/bristol2026
Delighted to be hosting the conference @bristoluni.bsky.social, with the theme "Biomolecular simulation across scales, for understanding and design"
#compchem
#compbio
#biodesign
Huge thanks to joint first authors Valentin Gradisteanu & Elliot Chan, Kirill Zinovjev & @tunonlab.bsky.social, collaborators in Paris, and Lester @OpenBioSim, as well as EPSRC @ukri.org for funding.
7/7
This work moves us closer to routine computational screening of enzyme variants and AI‑designed enzymes. It also opens the door to fast ML-based evaluation of covalent drug reactivity in complex biological environments.
6/7
Transferability demonstrated: a model trained for E. coli chorismate mutase accurately predicts catalytic effects in a structurally unrelated B. subtilis enzyme and a key mutant.
5/7
Applied to two very different enzymatic reactions, including one with a highly polarized transition state.
In the Diels-Alderase AbyU, differential catalysis is captured: EMLE correctly distinguishes reactive vs. unreactive substrate poses.
4/n
Predicting enzyme catalysis with high accuracy usually requires expensive QM/MM simulations—far too slow for modern biocatalyst or drug-design workflows. Our ML(EMLE)/MM approach is at least ~1000x faster than DFT QM/MM, and captures catalysis accurately, using MLPs trained in gas phase!
3/n
We show that electrostatic ML embedding (EMLE) lets gas‑phase ML potentials accurately model enzyme catalysis — capturing pose‑dependent reactivity, highly polarized transition states, and even transferring across different enzyme families.
2/n
New paper out
@chemicalscience.rsc.org! 🚀
Simulating enzyme catalysis with electrostatically embedded machine learning potentials
Paper: pubs.rsc.org/en/content/a...
Code & data: github.com/chemle/emle-...
#CompChem
#Enzymes
1/7
Not been active here (or other social media) for a while, but the group has not been standing still! I will try to post some updates over the coming days/weeks. Starting with a just accepted paper that I'm really excited about....
I happened to listen for a bit to the main Dutch news&sports radio station, on a Champions League night. Between updates, a ~5 min interview with a professional female footballer about (her) #Endometriosis! Great to hear this getting attention! #EndometriosisAwarenessMonth
As always, accuracy is critical. What I said was:
"In some respects this government under Keir Starmer looks more Tory than the Tories".
I had just spelt out exactly which respects I meant: its anti-protest laws and the Planning and Infrastructure Bill.
Would you like to fight against antimicrobial resistance (AMR) developing antibiotics? Apply to the PhD opportunity below and come to York. Collaboration with colegroupncl.bsky.social, @dghilarov.bsky.social and Inspiralis Ltd.
Fully funded via DiMeN DTP 💡
www.findaphd.com/phds/project...
On my way to a first academic visit to beautiful St Andrews! 🚝💺
Plenty of time on the train (I hope) to finish my slides for tomorrow’s seminar…
“Multi-scale simulation of enzymes: Insights into biocatalysts and antibiotic resistance” 🖥️🧪
On 15th Sept, billionaire & Royal Society fellow Elon Musk called for political & interethnic violence, to pre-empt (ie, begin) a civil war. ("Whether you choose violence or not, violence is coming to you. You either fight back or you die."). A fortnight later, the Society expresses its disapproval
Due to popular demand, I am sharing my slide deck on #environmental costs of #ML in #compchem & #materials_science www.grynova-ccc.org/other.html - incl. work by @skepteis.bsky.social @pschwllr.bsky.social and others.
Please send any other relevant resources my way, I’ll be maintaining this deck.
If you’d like to focus on ligand binding sites (e.g. enzyme-substrate), you can get students to use enlighten2.github.io - directly in PyMOL.
Screenshot with BBC in depth headline from Laura Kuenssberg reading: “How much trouble is Labour in-and is the PM the right man for the job?”
I’d like to give the BBC the benefit of the doubt, but I can’t remember push notifications on “How much trouble is the Conservative Party in and is Sunak* the right man for the job”… 🤔
(* or Truss, Johnson etc)
Discover the pilot call for assignment of HPC resources to African-based researchers opened by CECAM in collaboration with ICTP and the support of CSCS and CINECA. Deadline for submission Oct. 31 2025. www.cecam.org/compaf
PhD project with @gw4biomeddtp.bsky.social available (Sept '26)!
Use #compchem multiscale reaction simulations & experiment to understand and combat antimicrobial resistance by Class C beta-lactamase #enzymes.
More info: gw4biomed.ac.uk/overcoming-%...
Deadline Oct 20th, but contact me by Oct 5th.
A concrete thing every UK person who cares about trans rights can do right now:
1. Email a link of this report to your MP, with highlights from the executive summary in your email. Ask them what it means for your constituency and their party - highlight trans people's legally mandated human rights
A reminder that the mRNA vaccine technology saved millions of lives during the Covid pandemic and received the 2023 Nobel Prize for Medicine
It’s mind boggling how many additional people this administration is killing.
“I have been in this business for over 50 years on the front lines of public health…And I can say unequivocally that this was the most dangerous public health decision I have ever seen made by a government body.”
Happy Birthday, Rosalind Franklin. She captured an X-ray diffraction image of DNA and stated that a helical structure was probable. Watson and Crick then created a detailed model based on her results. They initially received credit for the discovery and were awarded the Nobel Prize after her death.🧪
HITS Journalist in Residence 2️⃣0️⃣2️⃣6️⃣
Call for experienced science journalists: Explore new research areas and learn about #ML and data-driven science in Germany. The program offers a stay of 3-6 months (€ 6,000/mo.). Apply until 5 October 2025: ow.ly/8lew50Wt6yS
#HITSJIR2025
Photo © Christin Hume
🚨 Preprint! 🚨
We show that enzyme catalysis can be accurately simulated with ML/MM, >1000x faster than with DFT/MM!
Combining gasphase MLPs with our EMLE approach, we show ML(EMLE)/MM fully captures catalysis in two enzyme reactions.
See also:
github.com/chemle/
doi.org/10.26434/che...
🚨 Check out the updated version of our latest preprint with @adrianmulholla1.bsky.social, @marcvanderkamp.bsky.social, and many others!
📄 Read it here 👉chemrxiv.org/engage/chemrxiv/article-...