Publikationen der Abteilung für Theoretische Biophysik (TB)

Rosenkranz, N.; Birtasu, A. N.; Wieland, K.; Rehm, L.; Sharma, R.; Vats, A.; Manger, S.; Srivastava, A.; Bhattacharya, A.; Hummer, G. et al.; Frangakis, A. S.; Gottschalk, A.: In situ structure of a gap junction-stomatin complex. Science Advances 11 (45), eaea8596 (2025)

Yang, T.-J.; Mukherjee, S.; Langer, J. D.; Hummer, G.; McDowell, M. A.: SND3 is the membrane insertase within a distinct SEC61 translocon complex. Nature Communications 16, 9566 (2025)

Hasselbeck, S.; Wang, J.; Bai, Z.; Hüfner, T.; Hummer, G.; Grote, P.; Cheng, X.: A Chemically Induced CRISPR/dCas13^FCPF Platform for Precise and Programmable RNA Regulation. Journal of Medicinal Chemistry (2025)

Langschied, F.; Iruegas, R.; Sikora, M.; Covino, R.; Ebersberger, I.: A Multi-level Perspective on the Evolution of Orthologs and Their Functions. Journal of Molecular Evolution (2025)

Majtner, T.; Kreysing, J. P.; Tuijtel, M.; Cruz-León, S.; Liu, J.; Hummer, G.; Beck, M.; Turoňová, B.: cryoTIGER: deep-learning based tilt interpolation generator for enhanced reconstruction in cryo electron tomography. Communications Biology 8, 1443 (2025)

Ho-Xuan, H.; Bruckmann, A.; Natali, L.; Prieto-Garcia, C.; Stuke, J. F. M.; Brunello, L.; Vicente, A.; Pfab, A.; Wesseling, H.; Cano-Franco, S. et al.; Khatri, A.; Larivera, S.; Sanz-Martinez, P.; de la Cruz-Thea, B.; Jacomin, A.-C.; Prochazka, J.; Feederle, R.; Dötsch, V.; Sedlacek, R.; Hummer, G.; Kaiser, S.; Dikic, I.; Musri, M. M.; Meister, G.; Stolz, A.: YTHDF proteins and m⁶A-RNA clients undergo autophagic turnover during contact inhibition. Cell Reports 44 (9), 116188 (2025)

Fábián, B.; Stuke, J. F. M.; Heinz, M.; Hummer, G.: AlphaFold modeling of polyubiquitin complexes and covalently linked proteins. Cell Reports Physical Science 6 (9), 102796 (2025)

Shrestha, R.; Alessandri, R.; Vögele, M.; Hilpert, C.; Souza, P. C. T.; Marrink, S. J.; Monticelli, L.: Martini 3 Coarse-Grained Models for Carbon Nanomaterials. Journal of Chemical Theory and Computation 21 (18), S. 9035 - 9053 (2025)

Horvath, F.; Jung, H.; Grabmayr, H.; Fahrner, M.; Romanin, C.; Hummer, G.: STIM1 transmembrane helix dimerization captured by AI-guided transition path sampling. Proceedings of the National Academy of Sciences of the United States of America 122 (35), e2506516122 (2025)

North, B. J.; Fracchiolla, D.; Ragusa, M. J.; Martens, S.; Shoemaker, C. J.: The rapidly expanding role of LC3-interacting regions in autophagy. Journal of Cell Biology 224 (8), e202504076 (2025)

Adriaenssens, E.; Schaar, S.; Cook, A. S. I.; Stuke, J. F. M.; Sawa-Makarska, J.; Nguyen, T. N.; Ren, X.; Schuschnig, M.; Romanov, J.; Khuu, G. et al.; Uoselis, L.; Lazarou, M.; Hummer, G.; Hurley, J. H.; Martens, S.: Reconstitution of BNIP3/NIX-mitophagy initiation reveals hierarchical flexibility of the autophagy machinery. Nature Cell Biology 27 (8), S. 1272 - 1287 (2025)

Pedersen, K. B.; Ingólfsson, H. I.; Ramirez-Echemendia, D. P.; Borges-Araújo, L.; Andreasen, M. D.; Empereur-mot, C.; Melcr, J.; Ozturk, T. N.; Bennett, W. F. D.; Kjølbye, L. R. et al.; Brasnett, C.; Corradi, V.; Khan, H. M.; Cino, E. A.; Crowley, J.; Kim, H.; Fábián, B.; Borges-Araújo, A. C.; Pavan, G. M.; Launay, G.; Lolicato, F.; Wassenaar, T. A.; Melo, M. N.; Thallmair, S.; Carpenter, T. S.; Monticelli, L.; Tieleman, D. P.; Schiøtt, B.; Souza, P. C. T.; Marrink, S. J.: The Martini 3 Lipidome: Expanded and Refined Parameters Improve Lipid Phase Behavior. ACS Central Science 11 (9), S. 1598 - 1610 (2025)

Mondal, S.; Mukherjee, S.; Bagchi, B.: Dipolar Cross-Correlations in Aqueous Systems: How Surfaces Influence Water's Action at a Distance. Journal of Chemical Theory and Computation 21, S. 5686 - 5696 (2025)

Stautz, J.; Griwatz, D.; Kaltwasser, S.; Mehdipour, A. R.; Ketter, S.; Thiel, C.; Wunnicke, D.; Schrecker, M.; Mills, D. J.; Hummer, G. et al.; Vonck, J.; Hänelt, I.: A short intrinsically disordered region at KtrB’s N-terminus facilitates allosteric regulation of K⁺ channel KtrAB. Nature Communications 16, 4252 (2025)

Stuke, J. F. M.; Hummer, G.: AlphaFold2 SLiM screen for LC3-LIR interactions in autophagy. Autophagy 21 (10), S. 2192 - 2212 (2025)

Carra, S.; Fabian, B.; Taghavi, H.; Milanetti, E.; Giliberti, V.; Ruocco, G.; Shepherd, J.; Vendruscolo, M.; Fuxreiter, M.: Virus-like particles of retroviral origin in protein aggregation and neurodegenerative diseases. Molecular Aspects of Medicine 103, 101369 (2025)

Cook, A. S. I.; Chen, M.; Nguyen, T. N.; Cabezudo, A. C.; Khuu, G.; Rao, S.; Garcia, S. N.; Yang, M.; Iavarone, A. T.; Ren, X. et al.; Lazarou, M.; Hummer, G.; Hurley, J. H.: Structural pathway for PI3-kinase regulation by VPS15 in autophagy. Science 388 (6743), eadl3787 (2025)

Amaro, R. E.; Åqvist, J.; Bahar, I.; Battistini, F.; Bellaiche, A.; Beltran, D.; Biggin, P. C.; Bonomi, M.; Bowman, G. R.; Bryce, R. A. et al.; Bussi, G.; Carloni, P.; Case, D. A.; Cavalli, A.; Chang, C.-E. A.; Cheatham, T. E.; Cheung, M. S.; Chipot, C.; Chong, L. T.; Choudhary, P.; Cisneros, G. A.; Clementi, C.; Collepardo-Guevara, R.; Coveney, P.; Covino, R.; Crawford, T. D.; Dal Peraro, M.; de Groot, B. L.; Delemotte, L.; De Vivo, M.; Essex, J. W.; Fraternali, F.; Gao, J.; Gelpí, J. L.; Gervasio, F. L.; González-Nilo, F. D.; Grubmüller, H.; Guenza, M. G.; Guzman, H. V.; Harris, S.; Head-Gordon, T.; Hernandez, R.; Hospital, A.; Huang, N.; Huang, X.; Hummer, G.; Hummer, G.; Iglesias-Fernández, J.; Jensen, J. H.; Jha, S.; Jiao, W.; Jorgensen, W. L.; Kamerlin, S. C. L.; Khalid, S.; Laughton, C.; Levitt, M.; Limongelli, V.; Lindahl, E.; Lindorff-Larsen, K.; Loverde, S.; Lundborg, M.; Luo, Y. L.; Luque, F. J.; Lynch, C. I.; MacKerell, A. D.; Magistrato, A.; Marrink, S. J.; Martin, H.; McCammon, J. A.; Merz, K.; Moliner, V.; Mulholland, A. J.; Murad, S.; Naganathan, A. N.; Nangia, S.; Noe, F.; Noy, A.; Oláh, J.; O'Mara, M. L.; Ondrechen, M. J.; Onuchic, J. N.; Onufriev, A.; Osuna, S.; Palermo, G.; Panchenko, A. R.; Pantano, S.; Parish, C.; Parrinello, M.; Perez, A.; Perez-Acle, T.; Perilla, J. R.; Pettitt, B. M.; Pietropaolo, A.; Piquemal, J.-P.; Poma, A. B.; Praprotnik, M.; Ramos, M. J.; Ren, P.; Reuter, N.; Roitberg, A.; Rosta, E.; Rovira, C.; Roux, B.; Rothlisberger, U.; Sanbonmatsu, K. Y.; Schlick, T.; Shaytan, A. K.; Simmerling, C.; Smith, J. C.; Sugita, Y.; Świderek, K.; Taiji, M.; Tao, P.; Tieleman, D. P.; Tikhonova, I. G.; Tirado-Rives, J.; Tuñón, I.; van der Kamp, M. W.; van der Spoel, D.; Velankar, S.; Voth, G. A.; Wade, R.; Warshel, A.; Welborn, V. V.; Wetmore, S. D.; Wheeler, T. J.; Wong, C. F.; Yang, L.-W.; Zacharias, M.; Orozco, M.: The need to implement FAIR principles in biomolecular simulations. Nature Methods 22 (4), S. 641 - 645 (2025)

Eerlapally, R.; Hareendran, D. L.; Velasco, L.; Charisiadis, A.; Sauvan, M.; Debnath, J.; Moonshiram, D.; Draksharapu, A.: Impact of Lewis Acids on the Reactivity of a High-Valent Cu(III) Complex. Inorganic Chemistry 64 (11), S. 5734 - 5744 (2025)

Cortés Rodríguez, F. J.; Frattini, G.; Phloi-Montri, S.; Pinto Meireles, F. T.; Terrien, D. A.; Cruz-León, S.; Dal Peraro, M.; Schier, E.; Lindorff-Larsen, K.; Limpanuparb, T. et al.; Moreno, D. M.; Abriata, L. A.: MolecularWebXR: Multiuser discussions in chemistry and biology through immersive and inclusive augmented and virtual reality. Journal of Molecular Graphics and Modelling 135, 108932 (2025)