Isabell Grothaus

Glycans' conformers 🥦 majorly influence their processing by CAZymes. Linkage and ring distortion are correlated!🤩
Check-out our new preprint:https://www.biorxiv.org/content/10.1101/2025.06.27.661892v1

Wonderful colab with Carme Rovira!

#glycotime #CAZymes

Puzzled 🧩 how glycans 🍬influence protein life?

With @rommiee.bsky.social @rocovino.bsky.social, Attilio Vargiu and Giorgio Colombo we made @cecamevents.bsky.social event that will clear things out for you!
tinyurl.com/x7ajbzn9
Deadline 30.06!
(look at the lineup...)
@ncn.gov.pl @mpibp.bsky.social

🚀 First Bluesky Post! 🎉 VMD 2.0 Alpha is here! Released today at BPS 2025, this is the biggest update in 30 years—new UI, real-time ray tracing, fast surfaces, UHD & touchscreen support. Monthly updates coming in 2025! Try it now! #VMD #BPS2025 #MolecularVisualization
www.ks.uiuc.edu/Research/vmd...

Our webinar on new features and performance improvements in GROMACS 2025 is next week on Tuesday 18 February at 15:00 CET

Don't forget to register ➡️ bit.ly/40Ebbme

#webinar #moleculardynamics #GROMACS

CDC Ordered to Scrub Website of Words Like 'Transgender' and 'LGBT' A CDC employee spoke with Gizmodo about the

This is a 5 alarm fire. They're going to pull down all publicly available data, studies, guidance, etc that involves LGBTQ people so when the worst happens to us, no one will know. They're actively trying to erase us.

gizmodo.com/cdc-ordered-...

One More Time: Why Diversity Leads To Better Team Performance Discussions on diversity in the workplace can be heated and contentious. But the data still shows more diverse teams outperform their less diverse peers. Here's how.

www.forbes.com/sites/roncar...

Georg Restle: „And the AfD laughs and smirks. “Now a new era begins!” The name Merz will go down in history as the man who, for the first time since 1945, made common cause with fascists. 80 years after the liberation of Auschwitz, the conservatives have learned nothing from history.“

Grappa – a machine learned molecular mechanics force field Simulating large molecular systems over long timescales requires force fields that are both accurate and efficient. In recent years, E(3) equivariant neural networks have lifted the tension between co...

Grappa is out: pubs.rsc.org/en/content/a...

We are looking forward to feedback from and extensions by the community! Try it out for your favorite (bio)molecules - ligands, post-translational modifications, metal-enzymes, DNA, ...

We have a #postdoc researcher vacancy @UoMChemistry @UoMMIB . Join us to use our new automated glycan assembly (Glyconeer) platform to discover next generation sustainable polysaccharide materials in world-class labs and environment. #glycotime Pls RT.
www.jobs.manchester.ac.uk/Job/JobDetai...

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! 💻⚡

I am wondering if there are papers about starting a MD simulation project (eg 10 simple rules, Living journals of comp Mol Science , etc ..) ? What do you do/need ? It may be useful for students starting in the lab
@lindorfflarsen.bsky.social @justinlemkulvt.bsky.social @agrossfield.bsky.social

Thanks for all the comments!

Here comes my "not so elegant but so far only" solution as a Christmas gift 🎄

1. Build correct structure with glycam.org
2. Reorder and rename atoms to fit CHARMM convention topology from Charmm-gui
3. Use topology & FF files from Charmm-gui with corrected structure

Do you want to work at the interface of molecular simulations, structural biology experiments and #AI? Come to Paris for a PhD at @pasteur.fr 1 PhD position is available in our lab funded by ERC_Research. Please repost!! #compchem #compbio Info 👇 research.pasteur.fr/b/15Hr

PLUMED Tutorials: a collaborative, community-driven learning ecosystem In computational physics, chemistry, and biology, the implementation of new techniques in a shared and open source software lowers barriers to entry and promotes rapid scientific progress. However, ef...

📢 New #preprint describing our community effort to share #plumed tutorials arxiv.org/abs/2412.03595 ! Explore the tutorials at www.plumed-tutorials.org

Thanks @elisafadda.bsky.social for all the suggestions. I can build the correct structure with glycam.org (which is actually correct compared to charmm-gui) but yes, conversion to CHARMM FF will be a pain. Lets see :D

Absolutly, we also see the 1C4 chair conformation as the equilibrium one, however independent from sulfation level. I think this comes naturally with L-fucose.

Thanks for the hint. I haven't because we would really like to stick to the CHARMM36 FF and Glycam is only giving glycam06, so the Amber FF version.

The picture shows a fucose monosaccharide that has an axial placed sulfated group at C2 (blue circle), although that should be equatorial.

Dear #comchem #glycotime folks 🍭,

I need your help!
Does anyone know a tool to build sulfated polysaccharides and get structure und topology files for GROMACS with CHARMM36 FF?🤔

Unfortunately Charmm-gui is placing sulfate groups in wrong orientations.

Please RT!
#moleculardynamics

Preliminary results from #CASP16 assessors suggest our prediction scored very well - we obtained the highest cross correlation between predicted and experimental density maps 🎉. Also Simon Poblete from southeRNA did very well 👏

📢 It's our great pleasure to invite you all to our upcoming #Workshop on "Computer Simulation and #Theory of Macromolecules" in #Hünfeld on March 7-8, 2025 in #hybrid format! See you online or on-site! More details are provided here: www.mpinat.mpg.de/workshop/hue... #TheoryHünfeld2025 #biophysics

New report highlights the scientific impact of open source software Two of the scientists who won this year’s Nobel Prize for cracking the code of proteins’ intricate structures relied, in part, on a series of computing

“We don’t value software, data, and methods in the same way we value papers, even though those resources empower millions of scientists” 💯

www.statnews.com/sponsor/2024...

🥳Hugh thank you to @brukercorporation.bsky.social and the University of Bremen for awarding me this year's study prize for my dissertation on the decoding of the GlycoCode with a focus on the influence of the 3D dynamics of glycans on biological processes.
#glycotime #massspec #moleculardynamics ❤️

Still time to register to awsome Glycobiology Gordon Research Conference 2025. We have a fantastic line of speakers and this will be top #glycotime in Tuscany !! Register at www.grc.org/glycobiology...