Publications of Helmut Grubmüller

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.; 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, pp. 641 - 645 (2025)

Morgunova, E.; Nagy, G.; Yin, Y.; Zhu, F.; Nayak, S. P.; Xiao, T.; Sokolov, I.; Popov, A.; Laughton, C.; Grubmüller, H. et al.; Taipale, J.: Interfacial water confers transcription factors with dinucleotide specificity. Nature Structural & Molecular Biology 32, pp. 650 - 661 (2025)

Briand, E.; Kohnke, B.; Kutzner, C.; Grubmüller, H.: Constant pH Simulation with FMM Electrostatics in GROMACS. (A) Design and Applications. Journal of Chemical Theory and Computation 21 (4), pp. 1762 - 1786 (2025)

Kohnke, B.; Briand, E.; Kutzner, C.; Grubmüller, H.: Constant pH Simulation with FMM Electrostatics in GROMACS. (B) GPU Accelerated Hamiltonian Interpolation. Journal of Chemical Theory and Computation 21 (4), pp. 1787 - 1804 (2025)

Kutzner, C.; Miletić, V.; Palacio Rodríguez, K.; Rampp, M.; Hummer, G.; de Groot, B. L.; Grubmüller, H.: Scaling of the GROMACS Molecular Dynamics Code to 65k CPU Cores on an HPC Cluster. Journal of Computational Chemistry 46 (5), e70059 (2025)

Swarnkar, A.; Leidner, F.; Rout, A. K.; Ainatzi, S.; Schmidt, C. C.; Becker, S.; Urlaub, H.; Griesinger, C.; Grubmüller, H.; Stein, A.: Determinants of chemoselectivity in ubiquitination by the J2 family of ubiquitin-conjugating enzymes. The EMBO Journal 43 (24), pp. 6705 - 6739 (2024)

Rennekamp, B.; Grubmüller, H.; Gräter, F.: Hidden length lets collagen buffer mechanical and chemical stress. Physical Review E 110, 054408 (2024)

Schultze, S.; Grubmüller, H.: Bayesian electron density determination from sparse and noisy single-molecule X-ray scattering images. Science Advances 10 (43), eadp4425 (2024)

Nagy, G.; Hoffmann, S. V.; Jones, N. C.; Grubmüller, H.: Reference Data Set for Circular Dichroism Spectroscopy Comprised of Validated Intrinsically Disordered Protein Models. Applied Spectroscopy 78 (9), pp. 897 - 911 (2024)

Konold, P. E.; Monrroy, L.; Bellisario, A.; Filipe, D.; Adams, P.; Alvarez, R.; Bean, R.; Bielecki, J.; Bódizs, S.; Ducrocq, G. et al.; Grubmüller, H.; Kirian, R. A.; Kloos, M.; Koliyadu, J. C. P.; Koua, F. H. M.; Larkiala, T.; Letrun, R.; Lindsten, F.; Maihöfer, M.; Martin, A. V.; Mészáros, P.; Mutisya, J.; Nimmrich, A.; Okamoto, K.; Round, A.; Sato, T.; Valerio, J.; Westphal, D.; Wollter, A.; Yenupuri, T. V.; You, T.; Maia, F.; Westenhoff, S.: Microsecond time-resolved X-ray scattering by utilizing MHz repetition rate at second-generation XFELs. Nature Methods 21, pp. 1608 - 1611 (2024)

Lawson, C. L.; Kryshtafovych, A.; Pintilie, G. D.; Burley, S. K.; Černý, J.; Chen, V. B.; Emsley, P.; Gobbi, A.; Joachimiak, A.; Noreng, S. et al.; Prisant, M. G.; Read, R. J.; Richardson, J. S.; Rohou, A. L.; Schneider, B.; Sellers, B. D.; Shao, C.; Sourial, E.; Williams, C. I.; Williams, C. J.; Yang, Y.; Abbaraju, V.; Afonine, P. V.; Baker, M. L.; Bond, P. S.; Blundell, T. L.; Burnley, T.; Campbell, A.; Cao, R.; Cheng, J.; Chojnowski, G.; Cowtan, K. D.; DiMaio, F.; Esmaeeli, R.; Giri, N.; Grubmüller, H.; Hoh, S. W.; Hou, J.; Hryc, C. F.; Hunte, C.; Igaev, M.; Joseph, A. P.; Kao, W.-C.; Kihara, D.; Kumar, D.; Lang, L.; Lin, S.; Subramaniya, S. R. M. V.; Mittal, S.; Mondal, A.; Moriarty, N. W.; Muenks, A.; Murshudov, G. N.; Nicholls, R. A.; Olek, M.; Palmer, C. M.; Perez, A.; Pohjolainen, E.; Pothula, K. R.; Rowley, C. N.; Sarkar, D.; Schäfer, L. U.; Schlicksup, C. J.; Schröder, G. F.; Shekhar, M.; Si, D.; Singharoy, A.; Sobolev, O. V.; Terashi, G.; Vaiana, A. C.; Vedithi, S. C.; Verburgt, J.; Wang, X.; Warshamanage, R.; Winn, M. D.; Weyand, S.; Yamashita, K.; Zhao, M.; Schmid, M. F.; Berman, H. M.; Chiu, W.: Outcomes of the EMDataResource cryo-EM Ligand Modeling Challenge. Nature Methods 21, pp. 1340 - 1348 (2024)

Bock, L. V.; Igaev, M.; Grubmüller, H.: Single-particle Cryo-EM and molecular dynamics simulations: A perfect match. Current Opinion in Structural Biology 86, 102825 (2024)

Lauer, S.M.; Reepmeyer, M.; Berendes, O.; Klepacki, D.; Gasse, J.; Gabrielli, S.; Grubmüller, H.; Bock, L. V.; Krizsan, A.; Nikolay, R. et al.; Spahn, C.M.T.; Hoffmann, R.: Multimodal binding and inhibition of bacterial ribosomes by the antimicrobial peptides Api137 and Api88. Nature Communications 15, 3945 (2024)

Gomez, A.; Tinzl, M.; Stoffel, G.; Westedt, H.; Grubmüller, H.; Erb, T.J.; Vöhringer-Martinez, E.; Stripp, S.T.: Infrared spectroscopy reveals metal-independent carbonic anhydrase activity in crotonyl-CoA carboxylase/reductase. Chemical Science 15, pp. 4960 - 4968 (2024)

Gomez, A.; Erb, T. J.; Grubmüller, H.; Vöhringer-Martinez, E.: Conformational Dynamics of the Most Efficient Carboxylase Contributes to Efficient CO₂ Fixation. Journal of Chemical Information and Modeling 63 (24), pp. 7807 - 7815 (2023)

Heinz, L.; Grubmüller, H.: Why Solvent Response Contributions to Solvation Free Energies Are Compatible with Ben-Naim’s Theorem. Journal of Chemical Theory and Computation 19 (22), pp. 8013 - 8019 (2023)

Kozlowski, N.; Grubmüller, H.: Uncertainties in Markov State Models of Small Proteins. Journal of Chemical Theory and Computation 19 (16), pp. 5516 - 5524 (2023)

Paternoga, H.; Crowe-McAuliffe, C.; Bock, L. V.; Koller, T. O.; Morici, M.; Beckert, B.; Myasnikov, A. G.; Grubmüller, H.; Nováček, J.; Wilson, D. N.: Structural conservation of antibiotic interaction with ribosomes. Nature Structural & Molecular Biology 30, pp. 1380 - 1392 (2023)

Bock, L. V.; Gabrielli, S.; Kolář, M. H.; Grubmüller, H.: Simulation of Complex Biomolecular Systems: The Ribosome Challenge. Annual Review of Biophysics 52, pp. 361 - 390 (2023)

Pan, Y.; Pohjolainen, E.; Schmidpeter, P. A. M.; Vaiana, A. C.; Nimigean, C. M.; Grubmüller, H.; Scheuring, S.: Discrimination between cyclic nucleotides in a cyclic nucleotide-gated ion channel. Nature Structural and Molecular Biology 30, pp. 512 - 520 (2023)