I'm seeing a few neural networks that predict very long molecular dynamics time steps, and I'm not convinced that this is the way to go. We often want the trajectory not for its own sake, but in order to get snapshots of the underlying ensemble. (1/4)

I had intended to post something about this new Google DeepMind paper that appeared yesterday in Nature, but the press coverage has added to what there is to say. So this is a long 🧵 www.nature.com/articles/s41...

Now out in JACS! 🎉 : "Computing Solvation Free Energies of Small Molecules with Experimental Accuracy"! It's been a pleasure to collaborate on this with Harry Moore (@jhmchem.bsky.social) & Gábor Csányi pubs.acs.org/doi/10.1021/...

My time in @martinsteinegger.bsky.social's group is ending, but I’m staying in Korea to build a lab at Sungkyunkwan University School of Medicine. If you or someone you know is interested in molecular machine learning and open-source bioinformatics, please reach out. I am hiring! mirdita.org

Scientific publishing used to be very different, as did science: www.nature.com/articles/248....

The Big Fantastic Virus Database (BFVD) is now available for searching in Progres v1.1.0. The BFVD is the missing viral bits of the AlphaFold database, and contains a lot of structural diversity. github.com/greener-grou...

So 2025 turned out to be a big year for de novo antibody design! Here are thoughts and predictions on the state of de novo antibody design heading into 2026 🧵

Exciting news! We have a new website: omsf.io/alchemistry Your one-stop shop for everything related to our conference community. 🎉 BTW, registration is now open, so head over to secure your spot! We'll be sharing updates and details about the event. Bookmark it as there's plenty more to come!

Promising to see open methods for binding free energy prediction improving.

Excellent opportunity for a #postdoc to join Michel Goedert’s group, investigating the mechanisms which cause the formation of amyloid filaments in neurodegenerative diseases, in collaboration with @sjorsscheres.bsky.social’s group. More details: www.nature.com/naturecareer... Closes 04 JAN

The LMB is proud to be a founding member of the newly launched National Research Organisations (NRO) Group – a new alliance of 35 UK research centres dedicated to #MakingResearchMatter for people, communities & the economy. Learn more: nrogroup.org #NROGroup #LMBinthenews

Postdoc opportunity with Michel Goedert and myself to work on #cryoEM/#cryoET structures of #amyloids. Feel free to email me with any questions you might have. mrc.tal.net/vx/mobile-0/...

Kiarash is starting his research group on computational enzyme design, get in touch with him if you want to be part of it.

An interesting study from @aidenkzj.bsky.social, @abulnaga.bsky.social and @sokrypton.org that builds on our Progres model to find pairs of proteins with circular permutations: www.biorxiv.org/content/10.1...

Proud to share our manuscript: "How small molecules stabilize oligomers of a phase-separating disordered protein" www.biorxiv.org/content/10.1... by Jiaqi Zhu and Tommy Sisk, in collaboration with @borjaml.bsky.social , Stase Bielskute-Garcia & @xsalvatella1.bsky.social

Finally got round to reading this great review on dispersion interactions from 2012. These interactions are crucial for biomolecular systems. pubs.aip.org/aip/jcp/arti...

The latest release of Molly has Ewald/PME methods, constraint support on GPU, better virial support, new couplers and more. Do try it out if you like flexible molecular simulations. More features and performance coming soon. github.com/JuliaMolSim/...

OpenFold3-preview (OF3p) is out: a sneak peek of our AF3-based structure prediction model. Our aim for OF3 is full AF3-parity for every modality. We now believe we have a clear path towards this goal and are releasing OF3p to enable building in the OF3 ecosystem. More👇

Achira is growing! We’re looking for talented software engineers, ML research engineers, and AI/ML scientists to join our team in building foundation simulation models to power the future of drug discovery. Apply at achira.ai

Check out our preprint! With new molecular mechanisms, 140 subtomogram averages, and ~600 annotated cells under different conditions, we @embl.org were able to describe bacterial populations with in-cell #cryoET. And there’s a surprise at the end 🕵️ www.biorxiv.org/content/10.1... #teamtomo

I wrote a blog post about the future of structural bioinformatics. Where to go after AlphaFold? How do we avoid the field becoming a load of half-baked LLMs? Let me know what you think. jgreener64.github.io/posts/struct...

A shame that GigaScience's Hong Kong team have been laid off by the owners, BGI. GigaScience has been influential in its push for open data. www.open-bio.org/2025/09/30/2...

Another great blog post by @mastroianni.bsky.social, this time explaining why being a scientist can sometimes feel so... annoying? www.experimental-history.com/p/thank-you-...

This is a great conference for both free energy methods and force field development.

Interesting points about interdisciplinary research. Having people in the same space talking over a long period of time (months) is one way to address this. It tends to happen organically, though, and is hard to plan.

1. Kevin Gross and I just posted a new science-of-science preprint. This one explores the looming peer review crisis. As many of you know, it's becoming significantly more difficult for journal editors to find scholars willing to serve as peer reviewers for submitted manuscripts.

Folddisco finds similar (dis)continuous 3D motifs in large protein structure databases. Its efficient index enables fast uncharacterized active site annotation, protein conformational state analysis and PPI interface comparison. 1/9🧶🧬 📄 www.biorxiv.org/content/10.1... 🌐 search.foldseek.com/folddisco

A real shame that the future of CASP is in doubt. There is still a lot of progress to be assessed (complexes, nucleic acids, ligands, ensembles). CASP has also been a pioneer in how to run blind assessments. www.science.org/content/arti...

Excellent opportunity for a postdoc to join @jgreener64.bsky.social’s group at the LMB. You’ll help develop novel molecular simulation methods to optimise sequences for diverse design tasks in computational protein design. See: www.nature.com/naturecareer... Apply by 13 JUL #PostdocJobs #ScienceJobs

Very proud to send Filippo Bigi to Vancouver to give an oral presentation at @icmlconf.bsky.social about our investigation of the use of "dark-side forces" in atomistic simulations. The final version is here openreview.net/forum?id=OEl... and it's worth a read even if you already read the #preprint

Interested in a postdoc position combining computational protein design and molecular simulation? There is an open position in my group at the MRC-LMB in Cambridge, UK. www.nature.com/naturecareer... Feel free to message me with any questions.

Yuchi Guo, a former Masters project student of mine, interviewed me for a new podcast. We talked about science, open source software and what makes a good life. YouTube: www.youtube.com/watch?v=NZlE... Apple: podcasts.apple.com/us/podcast/m... Spotify: open.spotify.com/episode/1suM...

🚨 We're hiring a Bioinformatics Engineer! 🛠️ Develop #JuliaLang & Python tools to model structural and evolutionary features of IDPs 📅 Start: 1 Sept 2025 🎓 3+ years of higher education (Master’s or engineering diploma preferred) 👉 Apply now: emploi.cnrs.fr/Offres/CDD/U...

📢 New preprint: "A graph neural network charge model targeting accurate electrostatic properties of organic molecules" by @charlie-adams.bsky.social et al out now on @chemrxiv.bsky.social #compchem doi.org/10.26434/che...

It's an interesting phenomenon that some of the deepest questions about how life works have become what looks like impossibly obscure molecular biology stuck right at the back of Nature, which will never get covered by the science media. Like this. /1 www.nature.com/articles/s41...

The reversible molecular simulation paper is out in final form: www.pnas.org/doi/10.1073/.... Now including an example of fine-tuning MACE-OFF23 to fit the RDF of water. Thanks to the reviewers for useful comments.

The amazing Sofia Lövestam initiated the below project, when she became interested in the vault particles that we sometimes observe in #cryoEM images of brain-derived #amyloid filaments. www.biorxiv.org/content/10.1...

Glad to see the MACE-OFF paper out in final form. They show that MLIPs can be relevant to biomolecules, I'm sure there will be lots more work in this area in the coming years.

Benchmarking of an open, generic protocol shows decent performance for relative binding free energy calculations. These methods are gradually making MD an important part of the drug discovery pipeline.

Round 1 of our machine learning potential really wants oxygen atoms in water to cluster together 😂

New release of BioStructures.jl just out: github.com/BioJulia/Bio.... Featuring chi angle calculation, mmCIF secondary structure reading and bonded graph construction all thanks to Tim Holy.

Had a great time at the @feworkshop.bsky.social and @omsf.io conferences. The future of open molecular software and free energy methods is looking good. If anyone has any recommendations for Boston, MA for tomorrow then do let me know.

I just used the PyMod PyMOL plugin for the first time and am very impressed. It installed without a problem and let me model missing loops easily.

Had a great time at the Museu de les Ciències Príncipe Felipe in Valencia, Spain. Saw lots of kids engaged with science and the Chromosome Forest exhibition covering much of biology. I can just about forgive the artistic licence in the DNA model.

We are looking for a postdoctoral fellow to join us to explore telomerase regulation by histones. Please get in touch if this may interest you.

Is complexity bound to increase over time? Interesting article discussing some recent work.

This has been a long journey, but it's now out in final form. @kjamali.bsky.social academic.oup.com/bioinformati...

Our new review, led by @yuanqingwang.bsky.social, considers the future of force fields: molecular mechanics, machine learning, and the under-explored space between. pubs.aip.org/aip/apr/arti...

When you're training a force field and step 2 of the simulation looks like this.