Gräter lab
@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.
@ Max Planck Institute for Polymer Research, Mainz.
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...
www.biorxiv.org/content/10.1...
July 7, 2025 at 7:00 AM
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...
www.biorxiv.org/content/10.1...
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...
Led by Evgeni Ulanov, with Ghulam, Kai and Pascal Friederich @ KIT.
@mpip-mainz.mpg.de @hitsters.bsky.social
pubs.rsc.org/en/content/a...
March 31, 2025 at 12:04 PM
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...
Led by Evgeni Ulanov, with Ghulam, Kai and Pascal Friederich @ KIT.
@mpip-mainz.mpg.de @hitsters.bsky.social
pubs.rsc.org/en/content/a...
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
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
March 31, 2025 at 11:37 AM
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
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
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 🚀
December 9, 2024 at 11:32 AM
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 🚀
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
January 27, 2025 at 8:40 AM
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
January 27, 2025 at 8:40 AM
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
January 27, 2025 at 8:40 AM
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
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
January 27, 2025 at 8:39 AM
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
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
January 27, 2025 at 8:39 AM
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
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
Thank you a million times 🙏😍 for having me @corminboeuf_lab @befcorreia @MicheleCeriotti @pschwllr
January 27, 2025 at 8:39 AM
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
Thank you a million times 🙏😍 for having me @corminboeuf_lab @befcorreia @MicheleCeriotti @pschwllr
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
https://doi.org/10.1039/d3sc03922f
Thanks to Kai and all co-authors! @grynova_CCC @P_Friederich @simplaix @ktstiftung @ERC_Research #CompChem
January 27, 2025 at 8:38 AM
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
https://doi.org/10.1039/d3sc03922f
Thanks to Kai and all co-authors! @grynova_CCC @P_Friederich @simplaix @ktstiftung @ERC_Research #CompChem
Passed with flying colors! 🎉We proudly present: 🥁 Dr. Rennekamp @benerenne. Many thanks to committee members @tristanbereau @CompBioPhys and Norbert Frank @UniHeidelberg for insightful and challenging discussions @HITStudies @mattertolife @ERC_Research
January 27, 2025 at 8:37 AM
Passed with flying colors! 🎉We proudly present: 🥁 Dr. Rennekamp @benerenne. Many thanks to committee members @tristanbereau @CompBioPhys and Norbert Frank @UniHeidelberg for insightful and challenging discussions @HITStudies @mattertolife @ERC_Research
Inspiring talk! And so excited to see our decade-old protein tensegrity work featured by Donald Ingber! 🤩 If you are interested, check it out: "Dynamic prestress in a globular protein" https://t.co/R6k6GRSzUS https://t.co/NL5OOXzie4
January 27, 2025 at 8:37 AM
Inspiring talk! And so excited to see our decade-old protein tensegrity work featured by Donald Ingber! 🤩 If you are interested, check it out: "Dynamic prestress in a globular protein" https://t.co/R6k6GRSzUS https://t.co/NL5OOXzie4
🎉🎉🎉Congratulations to MBM's Eric and @jannikbuhr for their poster prize at the Huenfeld workshop https://www.mpinat.mpg.de/workshop/huenfeld!
Jannik and Eric presented their work on KIMMDY 2.0 for reactive Molecular Dynamics simulations. Watch out for the upcoming release & paper. 🎉🎉🎉
Jannik and Eric presented their work on KIMMDY 2.0 for reactive Molecular Dynamics simulations. Watch out for the upcoming release & paper. 🎉🎉🎉
January 27, 2025 at 8:36 AM
🎉🎉🎉Congratulations to MBM's Eric and @jannikbuhr for their poster prize at the Huenfeld workshop https://www.mpinat.mpg.de/workshop/huenfeld!
Jannik and Eric presented their work on KIMMDY 2.0 for reactive Molecular Dynamics simulations. Watch out for the upcoming release & paper. 🎉🎉🎉
Jannik and Eric presented their work on KIMMDY 2.0 for reactive Molecular Dynamics simulations. Watch out for the upcoming release & paper. 🎉🎉🎉
Thanks for the great stay and hospitality at Kobe! 🏯🍙Collaboration on large-scale collagen simulations pushed forward these days at @riken_en with Yuji Sugita, Jaewoon Jung, Matthias Brosz and @benerenne 💪
January 27, 2025 at 8:36 AM
Thanks for the great stay and hospitality at Kobe! 🏯🍙Collaboration on large-scale collagen simulations pushed forward these days at @riken_en with Yuji Sugita, Jaewoon Jung, Matthias Brosz and @benerenne 💪
#BPS2023 attendees: Come and join us at the T&C symposium on Saturday morning, room 6A, starting 8.30 am! Join talks of @XuhuiHuangChem, @palermo_lab, myself and many more! I'll talk about ML for reactive molecular simulations👇
January 27, 2025 at 8:36 AM
#BPS2023 attendees: Come and join us at the T&C symposium on Saturday morning, room 6A, starting 8.30 am! Join talks of @XuhuiHuangChem, @palermo_lab, myself and many more! I'll talk about ML for reactive molecular simulations👇
Two best friends 🧑🤝🧑holding on to letting go: Our new study on vinculin-talin is out on bioRxiv, with a crisp mix of magnetic tweezers, simulations, actin bundling and cell experiments. Fantastic collaboration with @RafaTRojo, Medalia lab @UZH_ch, Geiger lab @WeizmannScience. 🧵
January 27, 2025 at 8:35 AM
Two best friends 🧑🤝🧑holding on to letting go: Our new study on vinculin-talin is out on bioRxiv, with a crisp mix of magnetic tweezers, simulations, actin bundling and cell experiments. Fantastic collaboration with @RafaTRojo, Medalia lab @UZH_ch, Geiger lab @WeizmannScience. 🧵
🥳Our amazing MBM PhD student @IsabelMMartin graduated with summa cum laude - congratulations again, Dr. Isabel!! Your ILK and INCENP dynamics convinced the whole committee, @diz_lab, @Rebecca_Wade_C and Ilka Bischofs-Pfeiffer. It was a great pleasure to have you at @HITStudies! https://t.co/Vuw...
January 27, 2025 at 8:35 AM
🥳Our amazing MBM PhD student @IsabelMMartin graduated with summa cum laude - congratulations again, Dr. Isabel!! Your ILK and INCENP dynamics convinced the whole committee, @diz_lab, @Rebecca_Wade_C and Ilka Bischofs-Pfeiffer. It was a great pleasure to have you at @HITStudies! https://t.co/Vuw...
Well deserved, Florian!! 🥳 Nice photo, Ulrich! Stay tuned for Florian's upcoming papers on vinculin, talin and their crosstalk! For now I refer you to his Magdeburg-hemispheres-turn-into-protein figure in this review https://t.co/uQXmu0aKB9 👇 https://t.co/1U3msBJ3Bi
January 27, 2025 at 8:34 AM
Well deserved, Florian!! 🥳 Nice photo, Ulrich! Stay tuned for Florian's upcoming papers on vinculin, talin and their crosstalk! For now I refer you to his Magdeburg-hemispheres-turn-into-protein figure in this review https://t.co/uQXmu0aKB9 👇 https://t.co/1U3msBJ3Bi
Join my group at @HITStudies & @UniHeidelberg! I’m currently searching for a #Postdoc in computational #biochemistry to work in the @ERC_Research funded project “Mechanoradicals in Collagen”. Apply here: https://t.co/GVpF8Z3Bct #jobs #heidelberg #germany
January 27, 2025 at 8:34 AM
Join my group at @HITStudies & @UniHeidelberg! I’m currently searching for a #Postdoc in computational #biochemistry to work in the @ERC_Research funded project “Mechanoradicals in Collagen”. Apply here: https://t.co/GVpF8Z3Bct #jobs #heidelberg #germany
Very grateful and excited to win an #ERCCoG! Thanks to the ERC reviewers & panel and our collaborators for support. We will start to work with full forces on radicals, collagen, and ageing. Check this to get an idea what we are so excited about:
https://www.nature.com/articles/s41467-020-15567-4
https://www.nature.com/articles/s41467-020-15567-4
January 27, 2025 at 8:34 AM
Very grateful and excited to win an #ERCCoG! Thanks to the ERC reviewers & panel and our collaborators for support. We will start to work with full forces on radicals, collagen, and ageing. Check this to get an idea what we are so excited about:
https://www.nature.com/articles/s41467-020-15567-4
https://www.nature.com/articles/s41467-020-15567-4