Publications | Dept. Gräter

Quarta, N.; Bhandari, T. R.; Debrich, K.; Hellmann, N.; Girard, M.; Schneider, D.: The cyanobacterial ESCRT-III protein IM30 forms biomolecular condensates at physiologically relevant conditions. Biophysical Journal 125 (4), pp. 1081 - 1094 (2026)

Brosz, M.; Buck, J.; Grünewald, F.; Monego, D.; Jung, J.; Sugita, Y.; Aponte-Santamaría, C.; Gräter, F.: Coarse-grained Martini 3 model for collagen fibrils. Biophysical Journal 125 (2), pp. 581 - 593 (2026)

Schlösser, L.; Kutzner, M.; Hellmann, N.; Kiesewetter, D.; Bieber, J.; Quarta, N.; Ge, X.; Goetze, T.; Junglas, B.; Matsumura, F. et al.; Bonn, M.; Gräter, F.; Sachse, C.; Liu, L.-N.; Schmidt, C.; Aponte-Santamaria, C. A.; Schneider, D.: Membrane binding of a cyanobacterial ESCRT-III protein crucially involves the helix α1-3 hairpin conserved in all superfamily members. Protein Science 34 (12), e70387 (2025)

Messerly, M.; Matin, S.; Allen, A. E. A.; Nebgen, B.; Barros, K.; Smith, J. S.; Lubbers, N.; Messerly, R.: Multi-fidelity learning for interatomic potentials: low-level forces and high-level energies are all you need. Machine Learning: Science and Technology 6 (3), 035066 (2025)

Tonnus, W.; Maremonti, F.; Gavali, S.; Schlecht, M. N.; Gembardt, F.; Belavgeni, A.; Leinung, N.; Flade, K.; Bethe, N.; Traikov, S. et al.; Haag, A.; Schilling, D.; Penkov, S.; Mallais, M.; Gaillet, C.; Meyer, C.; Katebi, M.; Ray, A.; Gerhardt, L. M. S.; Brucker, A.; Becker, J. N.; Tmava, M.; Schlicker, L.; Schulze, A.; Himmerkus, N.; Shevchenko, A.; Peitzsch, M.; Barayeu, U.; Nasi, S.; Putz, J.; Korach, K. S.; Neugarten, J.; Golestaneh, L.; Hugo, C.; Becker, J. U.; Weinberg, J. M.; Lorenz, S.; Proneth, B.; Conrad, M.; Wolf, E.; Plietker, B.; Rodriguez, R.; Pratt, D. A.; Dick, T. P.; Fedorova, M.; Bornstein, S. R.; Linkermann, A.: Multiple oestradiol functions inhibit ferroptosis and acute kidney injury. Nature 645, pp. 1011 - 1019 (2025)

Matin, S.; Allen, A. E. A.; Shinkle, E.; Pachalieva, A.; Craven, G. T.; Nebgen, B.; Smith, J. S.; Messerly, R.; Li, Y. W.; Tretiak, S. et al.; Barros, K.; Lubbers, N.: Teacher-student training improves the accuracy and efficiency of machine learning interatomic potentials. Digital Discovery 4 (9), pp. 2502 - 2511 (2025)

Ulanov, E.; Qadir, G. A.; Riedmiller, K.; Friederich, P.; Gräter, F.: Predicting hydrogen atom transfer energy barriers using Gaussian process regression. Digital Discovery 4 (2), pp. 513 - 522 (2025)

Mainik, P.; Aponte‐Santamaría, C.; Fladung, M.; Curticean, R. E.; Wacker, I.; Hofhaus, G.; Bastmeyer, M.; Schröder, R. R.; Gräter, F.; Blasco, E.: Responsive 3D Printed Microstructures Based on Collagen Folding and Unfolding. Small 21 (3), 2408597 (2025)

Bhandari, T.-R.; Timsina, H.; Dhakal, C.; Adhikari, N. P.: Thermoelectric properties of the multi-dot quantum transport model. Scientific Reports 15, 21119 (2025)

Fu, C.-Y.; Kohl, J. B.; Liebsch, F.; D’Andrea, D.; Ditrói, T.; Ogata, S.; Neuser, F.; Mai, M.; Mellis, A. T.; Kouroussis, E. et al.; Morita, M.; Gehling, T.; Santamaria-Araujo, J. A.; Yeo, S. Y.; Endepols, H.; Křížková, M.; Kozich, V.; Krueger, M.; Hennermann, J. B.; Barayeu, U.; Barayeu, U.; Akaike, T.; Nagy, P.; Filipovic, M.; Schwarz, G.: Sulfite oxidase deficiency causes persulfidation loss and hydrogen sulfide release. Journal of Clinical Investigation 135 (21), e181299 (2025)

Hahmann, J.; Schüpp, B. N.; Ishaqat, A.; Selvakumar, A.; Göstl, R.; Gräter, F.; Herrmann, A.: Sequence-specific, mechanophore-free mechanochemistry of DNA. Chem 11 (4), 102376 (2025)

Maemura, M.; Morita, M.; Ogata, S.; Miyamoto, Y.; Ida, T.; Shibusaka, K.; Negishi, S.; Hosonuma, M.; Saito, T.; Yoshitake, J. et al.; Takata, T.; Matsunaga, T.; Mishima, E.; Barayeu, U.; Akaike, T.; Yano, F.: Supersulfides contribute to joint homeostasis and bone regeneration. Redox Biology: an official journal of the Society for Free Radical Biology and Medicine 81, 103545 (2025)

Marker, T.; Steimbach, R. R.; Perez-Borrajero, C.; Luzarowski, M.; Hartmann, E.; Schleich, S.; Pastor-Flores, D.; Espinet, E.; Trumpp, A.; Teleman, A. A. et al.; Gräter, F.; Simon, B.; Miller, A. K.; Dick, T. P.: Site-specific activation of the proton pump inhibitor rabeprazole by tetrathiolate zinc centres. Nature Chemistry 17 (4), pp. 507 - 517 (2025)

Monari, L.; Braun, I.; Verstraeten, W.; Poppleton, E.; Göpfrich, K.: PyFuRNAce: an integrated design engine for RNA origami. Nature Communications 16 (1), 10815 (2025)

Monego, D.; Brosz, M.; Buck, J.; Viliuga, V.; Greicius, P.; Jung, J.; Stühn, T.; Schmies, M.; Sugita, Y.; Gräter, F.: ColBuilder: flexible structure generation of crosslinked collagen fibrils. Bioinformatics 41 (6), btaf278 (2025)

Seute, L.; Hartmann, E.; Stühmer, J.; Gräter, F.: Grappa - a machine learned molecular mechanics force field. Chemical Science 16 (6), pp. 2907 - 2930 (2025)

Quarta, N.; Bhandari, T.-R.; Girard, M.; Hellmann, N.; Schneider, D.: Monomer unfolding of a bacterial ESCRT‐III superfamily member is coupled to oligomer disassembly. Protein Science 33 (11), e5187 (2024)

Elter, M.; Brosz, M.; Sucerquia, D.; Kuzhelev, A.; Kiesewetter, D. C.; Kurth, M.; Dreuw, A.; Prisner, T. F.; Freudenberg, J.; Bunz, U. H. F. et al.; Gräter, F.: Breaking Strong Alkynyl-Phenyl Bonds: Poly(para-phenylene ethynylene)s under Mechanical Stress. Journal of the American Chemical Society 146 (40), pp. 27594 - 27599 (2024)

Akaike, T.; Morita, M.; Ogata, S.; Yoshitake, J.; Jung, M.; Sekine, H.; Motohashi, H.; Barayeu, U.; Matsunaga, T.: New aspects of redox signaling mediated by supersulfides in health and disease. Free Radical Biology and Medicine 222, pp. 539 - 551 (2024)

Boushehri, S.; Holey, H.; Brosz, M.; Gumbsch, P.; Pastewka, L.; Aponte-Santamaría, C.; Gräter, F.: O-glycans Expand Lubricin and Attenuate Its Viscosity and Shear Thinning. Biomacromolecules 25 (7), pp. 3893 - 3908 (2024)