A pre-print based on Nils, Francisco, and Farzaneh's work is available on the ChemRxiv: doi.org/10.26434/che...

Congratulations to Nils and Francisco on a successful defense of their MSc thesis today at Chalmers, as well as to @farzanejp.bsky.social for the excellent supervision!

🔜 Almost 1 month to go! Join the @eurohpc-ju.bsky.social at #EuroHPCSummit2025 (18-20 March) in Kraków for 3 days of #HPC thought-provoking conversations & networking! Register now 👉 www.eurohpcsummit.eu

We've finally defeated cancel culture. Now people only get fired for criticizing the government

‘Never seen anything like this’: Trump’s team halts NIH meetings and travel www.nature.com/articles/d41... "The uncertainty caused by the pause will be 'devastating for the scientific community', particularly for early-career researchers..."

We have just moved here, and trying to get settled. Let's start with the good news of the day: Our manuscript on 'Ranking Single Fluorescent Protein-Based Calcium Biosensor Performance by Molecular Dynamics Simulations' was the #HighlightOfTheWeek by @JCIM_JCTC. x.com/JCIM_JCTC/st...

Hello EuroHPC Community!👋 As of today, the EuroHPC Joint Undertaking is officially on #BlueSky! 🦋 We look forward to sharing updates and insights with you here. Follow us to stay informed on #EuroHPC developments! 💻⚡

Talking about how being #WASP postdoc and PhD feels.… And here is the #WASP lucky ducky. > WASP – Wallenberg AI, Autonomous Systems and Software Program #cimpchem #AI #ML #Sweden

#China releases Top 100 #supercomputer list for 2024 with NO new systems and a minor increase in aggregate performance No #Exascale systems mentioned, obfuscation continues www.tomshardware.com/tech-industr... #HPC #AI

Protenix, the AF3 reproduction made by TikTok's parent company ByteDance, is now available for commercial use with an Apache 2.0 license

Please repost: We have THREE open #PhD positions in theoretical #chemistry Deadline Jan 6th Topic: Ion #transport in atomically thin #membranes made of 2D #polymers and #graphene derivatives www.verw.tu-dresden.de/StellAus/ste... #phdjobs #chemsky #chemjobs #phdlife #PhDposition #science #physics

TLDR; this is a torch implementation of Ewald, PME, P3M that is tested, accurate, versatile and reasonably fast (jax implementation underway for those who crave fast & furious). Emphasis is on the modular design.

There is a pre-print to read on the #arxiv arxiv.org/html/2412.03..., a repo to try it github.com/lab-cosmo/to..., and a wonder team to thank for it (most not yet on 🦋 sadly).

🚨Our Machine Learning Force Field Mattersim is now available! 🚨 Check it out here 👇 msft.it/6013oBZLt The force field is designed to be used on a vast range of temperatures and pressures, try it yourself :) Feedback and suggestions are very welcome!

Cozy Christmas in DSAI division @ chalmers uni… researchers are training the models in peace :) #compchem #datascience

We released MDAnalysis 2.8.0 🚀 See the blog post www.mdanalysis.org/2024/11/22/r... . Highlights: (1) all code under the GNU Lesser General Public License, (2) new Guesser API, (3) general parallelization for analysis tools, (3) DSSP analysis class, (4) more MDAKits.

Chai-1, the open source AF3 clone, is now available with an Apache 2 license github.com/chaidiscover...

The Bigger the Better? Accurate Molecular Potential Energy Surfaces from Minimalist Neural Networks arxiv.org/abs/2411.18121 #compchem

Had my last lecture of the semester. I’m going to miss all my students! #DataScience

Do you know the difference between left and right? If not, don't worry, some proteins don't either. Check out ultra cool work from my colleagues in which they compared binding of L- and D-peptides to a series of proteins and found something interesting ... 🧬🧶🧪

Looks like the EFMC (@euromedchem.bsky.social) and the EFMC Young Scientist Network (@youngscinet.bsky.social) are also now joining us over here. Welcome them and give them a follow, if you want to hear about their exciting activities.

There are no shortcuts in drug discovery. And it takes incredible efforts to make sense of what you can find in the scientific literature. This is an excellent piece of work to quality check what has been claimed as a new avenue in targeted protein degradation (TPD). www.nature.com/articles/s41...

I feel seen

I think about this a lot as I'm panicking in my shower.

Here is a #compbio starter kit! go.bsky.app/QVPoZXp To all the #Bioinformatics #Genomics #MachineLearning folks: please RP and let’s build this together!

Really nice complementary work to our computational solubilisation of GPCRs and Claudins! Glad our approach is inspiring further research into this topic. www.nature.com/articles/s41... nabla-public.s3.us-east-1.amazonaws.com/2024_Nabla_J...

AI generated cookies🔆🔆🔆🔆 @DSAI division, #Chalmers university of Technology — By Rocío (Mercado), amazing PI 😊

This is a neuron I embroidered on a skirt

Looks like 🧨🧨🧨

If you are interested in #ChemicalBiology #ChemBio, check out the Virtual @chembiotalks.bsky.social and already block your agenda for September 20th, 2025. If you have ideas for speakers for next year or for general changes to the format, please reply to the below post.

We recently presented our drug discovery methods in a CCPBioSim Industry Talk. Adrià Pérez, one of our computational chemists, showcased how MD simulations power conformational analysis, pose prediction, and free energy calculations. Watch here: www.acellera.com/blog/aceller...

Our department @lct-umr7616.bsky.social is now on 🦋: follow us 😀 !!! #compchem #compchemsky #chemsky

@courtneymalo.bsky.social from Science Translational Medicine in the house! go.bsky.app/CQytTHw

RFdiffusion for macrocycles www.biorxiv.org/content/10.1...

Thrilled to announce Boltz-1, the first open-source and commercially available model to achieve AlphaFold3-level accuracy on biomolecular structure prediction! An exciting collaboration with Jeremy, Saro, and an amazing team at MIT and Genesis Therapeutics. A thread!

#bluesky in #Sweden!

Like ‘old Twitter’: The scientific community finds a new home on Bluesky | Science | AAAS www.science.org/content/arti...

New work on neural network potentials for lightly coarse-grained systems. AMARO models.

double blind peer review

F*#% it, git push -- force @gitlab.com #SC24

When I will respond to your email

@ my san diego comp chemists! december SAGIM event was announced! looking forward to connecting with fellow comp chemists and modelers over craft beers at new english brewery this december 5th - drop by between 4-7pm www.meetup.com/southern-cal...

Playing with mucins for #glycotime. Trajectory from @fionachembot.bsky.social and @rommieamaro.bsky.social #b3d #MolecularNodes #GeometryNodes #SciArt

2. Here's an image from a presentation I gave to Twitter, representing the Twitter bird freed from a closed platform to fly in Bluesky's open ecosystem.

If you remember me from Twitter (unfortunately X), Let's connect here again :) — starter packs I am here 🙃 #compchem #compchemsky #protein #MD