Gräter lab

KIMMDY lets simulations watch bonds break and form, not just molecular motion. It scales to millions of atoms and traces reaction chains in proteins and DNA, from collagen chemistry to UV-driven DNA damage.Read more: www.mpip-mainz.mpg.de/1175119/PM20... @hitsters.bsky.social @graeterlab.bsky.social

The #mattertolife fall days are a wonderful opportunity to connect to this vibrant community. This time at the @mpip-mainz.mpg.de with talks by the local hosts @graeterlab.bsky.social, @landfesterdept.bsky.social and @weilgroup.bsky.social. Thanks @mattertolife.bsky.social for bringing us here 👍😀🙏

Our #mattertolife Fall Days have just started 👏🏻 Thank you @mpip-mainz.mpg.de for hosting us! @graeterlab.bsky.social @landfesterdept.bsky.social @weilgroup.bsky.social

Flabby, flexible, and full of potential: Researchers at HITS and @mpip-mainz.mpg.de have developed a #machinelearning model that designs flexible proteins – even with rare patterns. A leap toward next-gen enzymes, therapeutics & sustainable biotech! 🌱💊🔬 👉 Read more: www.h-its.org/2025/07/23/f...

Want your de novo designed protein to be wobbly? 🍮 Seva, Leif & team have made it possible - you find them at ICML! 🤩 @mpip-mainz.mpg.de @hitsters.bsky.social

You want to make your simulations reactive, at little cost? Try KIMMDY. Don't hesitate to reach out if you want to include your favorite chemistry. Super happy to see this online, kudos to the team! www.biorxiv.org/content/10.1...

I thought GRAPPA would also make a nice name (going with the MARTINI, CALVADOS etc... trend) and it turns out it already exists ! It's a model from the @graeterlab.bsky.social : pubs.rsc.org/en/content/a...

Join us at the MPIP in Mainz - a few days left to apply! You feel this matches your research agenda but would be a step too early in your career? Do apply!

@rebecca-wade.bsky.social @graeterlab.bsky.social @janstuehmer.bsky.social @astroinformatics.bsky.social @leif-seute.bsky.social

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

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

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

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...

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)

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

#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...

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...

#aufstehenfuerdemokratie

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

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! 🧬

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! 🧬

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, ...

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

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

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...

🥲... 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

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

🚨 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/...

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

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 events@h-its.org for on-site participation or register here ow.ly/UoUL50UlAa5 to join via Zoom.

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 🚀

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

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

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

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

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

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

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

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

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

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

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