Publications | Dept. Gräter

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 (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)

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)

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)

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

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)

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)

Diedrich, L.; Brosz, M.; Abele, T.; Steinke, S.; Gräter, F.; Göpfrich, K.; Aponte-Santamaría, C.: Energetics and kinetics of membrane permeation of photoresists for bioprinting. Advanced Functional Materials 34 (20), 2315731 (2024)

Roessner, R.; Michelarakis, N.; Gräter, F.; Aponte-Santamaría, C.: Mechanical control of the adhesion of malaria-infected erythrocytes to the placenta. Biophysical Journal 123 (3), 197a (2024)

Landfester, K.; Weil, T.; Gräter, F.; Bonn, M.; Blom, P.; Butt, H.-J.: Celebrating 40 Years of Polymer Innovation – The Max Planck Institute for Polymer Research. Macromolecular Rapid Communications 45 (24), 2400881 (2024)

Polley, S.; Raisch, T.; Ghetti, S.; Körner, M.; Terbeck, M.; Gräter, F.; Raunser, S.; Aponte-Santamaría, C.; Vetter, I. R.; Musacchio, A.: Structure of the human KMN complex and implications for regulation of its assembly. Nature Structural & Molecular Biology 31, pp. 861 - 873 (2024)