A pre-print based on Nils, Francisco, and Farzaneh's work is available on the ChemRxiv: doi.org/10.26434/che...
02.06.2025 08:21
👍 2
🔁 1
💬 0
📌 0
A pre-print based on Nils, Francisco, and Farzaneh's work is available on the ChemRxiv: doi.org/10.26434/che...
Farzaneh, Nils, Francisco, and Rocío after Nils and Francisco successfully defended their MSc thesis at Chalmers.
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
Alive X 😂😂😂😂 they are playing with him…
A schematic representation of the main building blocks that are contained inside a Calculator of a range-separated architecture, that combines an evaluation of the short-range part of the potential based on local interatomic distance information with the evaluation of the long-range part using grids via a MeshInterpolator and a KSpaceFilter.
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.
Header and author section of the preprint accompanying the release of torch-pme. Authors are Philip Loche Kevin K. Huguenin-Dumittan Melika Honarmand Qianjun Xu Egor Rumiantsev Wei Bin How Marcel F. Langer Michele Ceriotti
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).
Does it also include aptamers?
The word is new to me! There are so many terms invented to describe a woman! 😐 For many people, English isn’t their first language. I know plenty of Swedish words that sound really bad in my two other languages—but it’s all fine and fun! :)
Would like to read the paper if it out.
🚨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!
It is scary! And too many dead bodies… not fun at all!
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.
And why?!?!
Chai-1 is released under an Apache 2.0 License, which means it can be used for both academic and commerical purposes, including for drug discovery.
Chai-1, the open source AF3 clone, is now available with an Apache 2 license github.com/chaidiscover...
The field is growing so fast!
I still miss our Beskow(Swedish HPC at PDC) replaced by Dardel. I used it a lot for great projects 😃
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
Two mirror imaged pictures of Samuel Jackson labelled Samuel-L-Jackson and Samuel-D-Jackson
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.
