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graeterlab.bsky.social
We aim at unraveling the intricacies of molecular perception and designing sensing molecular systems from the ground up. We work at the interface of biophysics, biochemistry, and materials science. @ Max Planck Institute for Polymer Research, Mainz.
84 posts 268 followers 42 following
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Registration Deadline Extended! The SIMPLAIX Workshop 2025 is just around the corner, and there's still time to join us! 📅 New deadline: 13 April 2025 📍 Studio Villa Bosch, Heidelberg 🔗 Register now: simplaix-workshop2025.h-its.org Spots are filling fast — secure yours today! #SIMPLAIX25

submitted 30 days ago • 0 comments

Kai's work among 'Most popular articles 2024' in Chem Sci - many thanks to the readers :-) tinyurl.com/4yb78j5e Link to our work to predict energy barriers from reactants without DFT: tinyurl.com/5cm4h3ka @hitsters.bsky.social @mpip-mainz.mpg.de

submitted 29 days ago • 1 comment

Job alert: Join us in Mainz as Max Planck Research Group Leader (W2) in Molecular Design ...and make your own research dreams happen on de novo design, generative models, proteins, materials ... tinyurl.com/r2xjxnuk @mpip-mainz.mpg.de

submitted 33 days ago • 1 comment

A while online now already: Predict the barrier of a reaction without knowing the transition state and in the low data regime using Gaussian Process regr. Led by Evgeni Ulanov, with Ghulam, Kai and Pascal Friederich @ KIT. @mpip-mainz.mpg.de @hitsters.bsky.social pubs.rsc.org/en/content/a...

submitted 37 days ago • 0 comments

Would you present your next NeurIPS paper in Europe instead of traveling to San Diego (US) if this was an option? Søren Hauberg (DTU) and I would love to hear the answer through this poll: (1/6)

submitted 38 days ago • 6 comments

Wondering how to predict protein flexibility in a sec? No time to run MD simulations but want to go beyond pLDDT? Check out BBFlow arxiv.org/html/2503.05... Useful in particular for de novo designs. Led by Nico Wolf & Leif Seute, w Seva, Simon, and Jan. @mpip-mainz.mpg.de @hitsters.bsky.social

submitted 37 days ago • 0 comments

#compchem Good read: Crash testing machine learning force fields for molecules, materials, and interfaces: model analysis in the TEA Challenge 2023 #compchemsky doi.org/10.1039/D4SC...

submitted 84 days ago • 0 comments

Curious about how Machine Learning and Molecular Simulations are used to model Protein Dynamics? Then watch our HITS-SIMPLAIX Joint Colloquium with Cecilia Clementi @cecclementi.bsky.social which is now available on our YouTube channel. www.youtube.com/watch?v=2HAI...

submitted 84 days ago • 0 comments

#aufstehenfuerdemokratie

submitted 86 days ago • 0 comments

Don't miss our next HITS-SIMPLAIX Joint Colloquium on 10 February at 2:00 PM CET! Cecilia Clementi @cecclementi.bsky.social will talk about Modeling Protein Dynamics with Machine Learning and Molecular Simulation. Sign up ow.ly/h0Wl50UQ2kX to join via Zoom or just come by. @simplaix.bsky.social

submitted 93 days ago • 0 comments

This was a very interesting paper to help supervise because it’s a totally different way to think about DNA structure, and uses a sequencer in a very creative way to understand DNA breakage. Check it out! 🧬

submitted 110 days ago • 0 comments

Need forcefield parameters for a weird small molecule, modified nucleotide, or non-natural amino acid? Check out Grappa, a GNN approach to generating bonded parameters compatible with the MD engine of your choice! 🧬

submitted 100 days ago • 0 comments

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, ...

submitted 103 days ago • 2 comments

You find us here: https://bsky.app/profile/graeterlab.bsky.social

submitted 110 days ago • 0 comments

A long journey has taken the next step. Yesterday we defended our Cluster of Excellence Proposal #CoM2Life Communicating Biomaterials at the DFG. What an amazing journey with an amazing team. #teamscienceisthedreamscience @unimainz.bsky.social @tuda.bsky.social @mpip-mainz.mpg.de

submitted 112 days ago • 3 comments

Where does DNA break when pulled? We can tune it! Paper led by Johannes Hahmann, MD simulations by Boris, great collaboration with Herrmann and Goestl labs @ RTWH www.sciencedirect.com/science/arti...

submitted 110 days ago • 0 comments

🥲... and very excited to start from January with full forces at the MPIP@Mainz, with many (most) of my awesome lab members - and some HITS spirits - tagging along

submitted 138 days ago • 0 comments

Have you looked in the mirror recently? We took a good look at stereochemistry and how D- and L-ligands bind ... its all about disorder! Exited to share a true REPIN collaborative work led by @estellaan.bsky.social, A. Due and J. Olsen. Thanks for support NNF and DFF. rdcu.be/d1F6q

submitted 160 days ago • 1 comment

🚨 Preprint Alert! 🚨 Check out our new book chapter on Constant-pH MD Simulations of Lipids! Learn how to use CpHMD simulations to study pH-dependent behavior of aminolipids in lipid nanoparticles for drug delivery. 💊🧬 #membranes #LNP @m-a-r-i-u-s.bsky.social @fau.de biorxiv.org/cgi/content/...

submitted 149 days ago • 1 comment

Protein design is one of my new favorites :-) thanks to our best friends, #proteins, and to the fun team behind this👇 https://x.com/JanStuehmer/status/1865403885759705428

submitted 149 days ago • 0 comments

Mark your calendars for the HITS-SIMPLAIX Joint Colloquium on “Computational Protein Dynamics in the Era of Machine-Learned Atomistic Simulations” on 16 December, 2pm CET. Email [email protected] for on-site participation or register here ow.ly/UoUL50UlAa5 to join via Zoom.

submitted 149 days ago • 0 comments

First post here: with heavy hearts 😭we said goodbye to @hitsters.bsky.social after 15 stellar years of wonderful science. Thank you Klaus @klaus-tschira-stiftung.de, my fantastic group, and all HITSters. Thanks Johanna & Daniel for the party!! Meet you at the MPI for Polymer Research from January 🚀

submitted 149 days ago • 0 comments

Why connecting helices twice if only one connection carries all the force? #collagen's next surprise. Lead by @benerenne, great fun to collaborate with your Doktorvater @CompBioPhys! @mattertolife @HITStudies @ERC_Research https://x.com/PhysRevE/status/1855964974633406496

submitted 177 days ago • 0 comments

🥳 Design proteins from scratch, with a good helix/sheet balance, quickly and robustly with fancy geometric algebra 🤓 that catches how proteins look like! Stellar team work by Leif, Simon, Seva @_ncyxx and Nico, wonderful @HITStudies Lab project with @JanStuehmer. https://t.co/NfiNy3ghCh

submitted 177 days ago • 1 comment

And more of us! It was great to meet you all 🥰 and many many thanks to bring us all together in pretty Brno @BioExcelCoE. @PilarCossio2 @BonomiMax @CG_Martini @HummerLab https://x.com/RommieAmaro/status/1848995594439684544

submitted 196 days ago • 0 comments

#proudmom ♥️♥️ https://photo.vogelwarte.ch/en/gallery-2024/#pic-11

submitted 204 days ago • 0 comments

New record: winning a poster prize after only a few months of PhD research. Congrats Denis, looking forward to more! 🥳 And thanks @P_Friederich for setting up that awesome (I heard) CZS Summer School 2024! @ERC_Research @simplaix @HITStudies

submitted 225 days ago • 0 comments

Thanks, Leonardo, was a pleasure! The workshop was a truly impressive tour through ML for interatomic potentials, sampling and much more. Hope to see many of you soon again @mpi_polymer! https://x.com/Lmedranos88/status/1836775920608117130

submitted 230 days ago • 0 comments

So very happy to have you at the MPIP - looking forward to your science - and some joint scientific adventures on #redox biology, #radicals and much more! Let's get started 🚀 https://x.com/Sulfur_Vladi/status/1824099099097932087

submitted 264 days ago • 0 comments

Job Alert the 2nd - PhD or Postdoc position: join our new team in Mainz to uncover the secrets of mechanoradicals - by #EPR spectroscopy, #redox biology - and close international collaboration with @Dunn_Lab & Zaidel-Bar @TelAvivUni @HFSP @ERC_Research https://tinyurl.com/y783x8p2

submitted 275 days ago • 1 comment

Job Alert - Postdoc position: Excited about cryoEM/ET, alphafold, integrating experimental data and revealing the inner secrets of collagen's structure? Join us in Mainz! @ERC_Research @mpi_polymer https://tinyurl.com/y9kvt46n

submitted 275 days ago • 0 comments

You are into membranes & MD simulations? Two postdoc positions: highly collaborative setting @ beautiful Heidelberg - apply now! We are also seeking a PhD candidate within the #SFB1638 - just contact me directly if interested. More details to follow https://t.co/x5R4HkNZ3A

submitted 280 days ago • 0 comments

After an awesome sabbatical year @epfl_en, time to say goodbye to lake, mountains and amazing colleagues and friends. 😢 Thank you a million times 🙏😍 for having me @corminboeuf_lab @befcorreia @MicheleCeriotti @pschwllr

submitted 302 days ago • 1 comment

A true honor and immense pleasure to join @mpi_polymer! Thank you so much for welcoming us into your vibrant community. Beyond grateful to my incredible team 😍 and to @HITStudies for hosting us for many years. Exciting times ahead! 🥳 https://x.com/mpi_polymer/status/1805533953668890972

submitted 316 days ago • 0 comments

Very excited to watch out 🔍for mechanoradicals in 'real life' 🪱- with Ronen Zaidel-Bar @TelAvivUni and @Dunn_Lab Stanford. And very grateful @HFSP for supporting this adventure. https://x.com/HITStudies/status/1793252461441900791

submitted 350 days ago • 1 comment

Well done, Debora! 🤩So proud to host Debora as @MSCActions awardee in our group, and excited about the #collagen science ahead of us 💪 https://x.com/HITStudies/status/1783782498415083731

submitted 376 days ago • 0 comments

Very much looking forward! https://x.com/skintegrityCH/status/1780132624444383248

submitted 383 days ago • 0 comments

Attention needed 👀: Grappa is out! 🎉A versatile learned force field - use it for the chemistries you care about. Grappa is cheap and flexible. Big congrats to Leif & Eric. Nice collaboration with @JanStuehmer @HITSudies @ERC_Research https://arxiv.org/abs/2404.00050

submitted 385 days ago • 0 comments

Surprising how permeable membranes are for the molecules used in 3D printing. Thanks everyone involved! @Cluster3DMM2O https://x.com/camiloapontelab/status/1775249515110433037

submitted 387 days ago • 0 comments

Come and join us in Athens! Many thanks to @zoecournia for putting this together! https://x.com/devivo_marco/status/1752412493689831527

submitted 462 days ago • 0 comments

From proteins to stars🌟: Forecasting stellar evolution by emulation, with Kai of our group as co-author. 🤩 Premiere for @graeter_mbm to contribute (a bit) to solving a problem in astrophysics https://t.co/wG4NryNX1G Made possible by HITS Lab and @ktstiftung

submitted 471 days ago • 0 comments

Predict reaction barriers by GNNs for complex and dynamic systems in seconds. So far for hydrogen atom transfer but more to come. @ChemicalScience https://doi.org/10.1039/d3sc03922f Thanks to Kai and all co-authors! @grynova_CCC @P_Friederich @simplaix @ktstiftung @ERC_Research #CompChem

submitted 477 days ago • 0 comments

Surprising type of catch bond for sugar 🍭: force lets the same sugar bind twice instead of just once! Bravo 👏🎉@camiloapontelab and everyone involved! Thanks to @ktstiftung for funding. https://x.com/camiloapontelab/status/1737565962742722570

submitted 504 days ago • 0 comments

Sugars let our natural lubricant, the long #IDP 🍝lubricin, swell, but more importantly: attenuate shear thinning. Wonderful collaboration with Hannes Holey & Lars Pastewka, Freiburg! Funded by @dfg_public GRK2450 https://x.com/BoushehriSaber/status/1734196240110264489

submitted 504 days ago • 0 comments