Max Planck Institute of Biophysics

Werner Kühlbrandt – Structural Biology

Publications of Gerhard Hummer

All genres

Journal Article (371)

1.

Journal Article

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 (2025)

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2.

Journal Article

Poveda Cuevas, S. A.; Lohachova, K.; Markusic, B.; Dikic, I.; Hummer, G.; Bhaskara, R.: Janus-like behavior of intrinsically disordered regions in reticulophagy. Autophagy 21 (3), pp. 681 - 683 (2025)

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3.

Journal Article

Kreysing, J. P.; Heidari, M.; Zila, V.; Cruz-León, S.; Obarska-Kosinska, A.; Laketa, V.; Rohleder, L.; Welsch, S.; Köfinger, J.; Turoňová, B. et al.; Hummer, G.; Kräusslich, H.-G.; Beck, M.: Passage of the HIV capsid cracks the nuclear pore. Cell 188 (4), pp. 930 - 943.e21 (2025)

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4.

Journal Article

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)

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5.

Journal Article

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 (2025)

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6.

Journal Article

Hoffmann, P. C.; Kim, H.; Obarska-Kosinska, A.; Kreysing, J. P.; Andino-Frydman, E.; Cruz-León, S.; Margiotta, E.; Cernikova, L.; Kosinski, J.; Turoňová, B. et al.; Hummer, G.; Beck, M.: Nuclear pore permeability and fluid flow are modulated by its dilation state. Molecular Cell 85 (3), pp. 537 - 554.e11 (2025)

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7.

Journal Article

Yin, M. D.; Lemaire, O. N.; Rosas Jiménez, J. G.; Belhamri, M.; Shevchenko, A.; Hummer, G.; Wagner, T.; Murphy, B. J.: Conformational dynamics of a multienzyme complex in anaerobic carbon fixation. Science 387 (6733), pp. 498 - 504 (2025)

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8.

Journal Article

Rosas Jiménez, J. G.; Fábián, B.; Hummer, G.: Faster Sampling in Molecular Dynamics Simulations with TIP3P-F Water. Journal of Chemical Theory and Computation 20 (24), pp. 11068 - 11081 (2024)

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9.

Journal Article

Heidari, M.; Sikora, M.; Hummer, G.: Refined Protein-Sugar Interactions in the Martini Force Field. Journal of Chemical Theory and Computation 20 (22), pp. 10259 - 10265 (2024)

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10.

Journal Article

Poveda-Cuevas, S. A.; Lohachova, K.; Markusic, B.; Dikic, I.; Hummer, G.; Bhaskara, R. M.: Intrinsically disordered region amplifies membrane remodeling to augment selective ER-phagy. Proceedings of the National Academy of Sciences of the United States of America 121 (44), e2408071121 (2024)

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11.

Journal Article

Vallat, B.; Webb, B. M.; Westbrook, J. D.; Goddard, T. D.; Hanke, C. A.; Graziadei, A.; Peisach, E.; Zalevsky, A.; Sagendorf, J.; Tangmunarunkit, H. et al.; Voinea, S.; Sekharan, M.; Yu, J.; A M J J Bonvin, A.; DiMaio, F.; Hummer, G.; Meiler, J.; Tajkhorshid, E.; Ferrin, T. E.; Lawson, C. L.; Leitner, A.; Rappsilber, J.; Seidel, C. A. M.; Jeffries, C. M.; Burley, S. K.; Hoch, J. C.; Kurisu, G.; Morris, K.; Patwardhan, A.; Velankar, S.; Schwede, T.; Trewhella, J.; Kesselman, C.; Berman, H. M.; Sali, A.: IHMCIF: An Extension of the PDBx/mmCIF Data Standard for Integrative Structure Determination Methods. Journal of Molecular Biology 436 (17), 168546 (2024)

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12.

Journal Article

Nüesch, M. F.; Pietrek, L.; Holmstrom, E. D.; Nettels, D.; von Roten, V.; Kronenberg-Tenga, R.; Medalia, O.; Hummer, G.; Schuler, B.: Nanosecond chain dynamics of single-stranded nucleic acids. Nature Communications 15 (1), 6010 (2024)

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13.

Journal Article

Ri, K.; Weng, T.-H.; Claveras Cabezudo, A.; Jösting, W.; Zhang, Y.; Bazzone, A.; Leong, N. C. P.; Welsch, S.; Doty, R. T.; Gursu, G. et al.; Lim, T. J. Y.; Schmidt, S. L.; Abkowitz, J. L.; Hummer, G.; Wu, D.; Nguyen, L. N.; Safarian, S.: Molecular mechanism of choline and ethanolamine transport in humans. Nature 630, pp. 501 - 508 (2024)

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14.

Journal Article

Gauger, M.; Heinz, M.; Halbritter, A.-L. J.; Stelzl, L. S.; Erlenbach, N.; Hummer, G.; Sigurdsson, S. T.; Prisner, T.: Structure and internal dynamics of short RNA duplexes determined by a combination of pulsed EPR methods and MD simulations. Angewandte Chemie, International Edition in English 63, e202402498 (2024)

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15.

Journal Article

Wang, J.; Heinz, M.; Han, K.; Shah, V. J.; Hasselbeck, S.; Schwalm, M. P.; Rathore, R.; Hummer, G.; Zhou, J.; Dikic, I. et al.; Cheng, X.: Thalidomide derivatives degrade BCL-2 by reprogramming the binding surface of CRBN. Cell Reports Physical Science 5 (5), 101960 (2024)

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16.

Journal Article

Cruz-León, S.; Majtner, T.; Hoffmann, P. C.; Kreysing, J. P.; Kehl, S.; Tuijtel, M.; Schaefer, S. L.; Geißler, K.; Beck, M.; Turoňová, B. et al.; Hummer, G.: High-confidence 3D template matching for cryo-electron tomography. Nature Communications 15, 3992 (2024)

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17.

Journal Article

Tuijtel, M.; Cruz-León, S.; Kreysing, J. P.; Welsch, S.; Hummer, G.; Beck, M.; Turoňová, B.: Thinner is not always better: Optimizing cryo-lamellae for subtomogram averaging. Science Advances 10 (17), eadk6285 (2024)

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18.

Journal Article

Johnson, A. G.; Mayer, M. L.; Schaefer, S. L.; McNamara-Bordewick, N. K.; Hummer, G.; Kranzusch, P. J.: Structure and assembly of a bacterial gasdermin pore. Nature 628 (8008), pp. 657 - 663 (2024)

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19.

Journal Article

Köfinger, J.; Hummer, G.: Encoding prior knowledge in ensemble refinement. The Journal of Chemical Physics 160, 114111 (2024)

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20.

Journal Article

Pietrek, L. M.; Stelzl, L. S.; Hummer, G.: Hierarchical Assembly of Single-Stranded RNA. Journal of Chemical Theory and Computation 20 (5), pp. 2246 - 2260 (2024)

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21.

Journal Article

Blanc, F. E. C.; Hummer, G.: Mechanism of proton-powered c-ring rotation in a mitochondrial ATP synthase. PNAS 121 (11), e2314199121 (2024)

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22.

Journal Article

Tsai, Y.-X.; Chang, N.-E.; Reuter, K.; Chang, H.-T.; Yang, T.-J.; von Bülow, S.; Sehrawat, V.; Zerrouki, N.; Tuffery, M.; Gecht, M. et al.; Grothaus, I. L.; Colombi Ciacchi, L.; Wang, Y.-S.; Hsu, M.-F.; Khoo, K.-H.; Hummer, G.; Hsu, S.-T. D.; Hanus, C.; Sikora, M.: Rapid simulation of glycoprotein structures by grafting and steric exclusion of glycan conformer libraries. Cell 187 (5), pp. 1296 - 1311.e26 (2024)

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23.

Journal Article

Shukla, S.; Chen, W.; Rao, S.; Yang, S.; Ou, C.; Larsen, K. P.; Hummer, G.; Hanson, P. I.; Hurley, J. H.: Mechanism and cellular function of direct membrane binding by the ESCRT and ERES-associated Ca²⁺-sensor ALG-2. Proceedings of the National Academy of Sciences of the United States of America 121 (9), e2318046121 (2024)

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24.

Journal Article

Vögele, M.; Köfinger, J.; Hummer, G.: Nanoporous Membranes of Densely Packed Carbon Nanotubes Formed by Lipid-Mediated Self-Assembly. ACS applied bio materials 7 (2), pp. 528 - 534 (2024)

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25.

Journal Article

Rao, S.; Skulsuppaisarn, M.; Strong, L. M.; Ren, X.; Lazarou, M.; Hurley, J. H.; Hummer, G.: Three-step docking by WIPI2, ATG16L1, and ATG3 delivers LC3 to the phagophore. Science Advances 10 (6), eadj8027 (2024)

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26.

Journal Article

Gewering, T.; Waghray, D.; Parey, K.; Jung, H.; Tran, N. N. B.; Zapata, J.; Zhao, P.; Chen, H.; Januliene, D.; Hummer, G. et al.; Urbatsch, I.; Moeller, A.; Zhang, Q.: Tracing the substrate translocation mechanism in P-glycoprotein. eLife 12, RP90174 (2024)

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27.

Journal Article

Kim, H.; Fábián, B.; Hummer, G.: Neighbor List Artifacts in Molecular Dynamics Simulations. Journal of Chemical Theory and Computation 19 (23), pp. 8919 - 8929 (2023)

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28.

Journal Article

Pandi, A.; Adam, D.; Zare, A.; Trinh, V. T.; Schaefer, S. L.; Burt, M.; Klabunde, B.; Bobkova, E.; Kushwaha, M.; Foroughijabbari, Y. et al.; Braun, P.; Spahn, C.; Preußer, C.; Pogge von Strandmann, E.; Bode, H. B.; von Buttlar, H.; Bertrams, W.; Jung, A. L.; Abendroth, F.; Schmeck, B.; Hummer, G.; Vázquez, O.; Erb, T. J.: Cell-free biosynthesis combined with deep learning accelerates de novo-development of antimicrobial peptides. Nature Communications 14 (1), 7197 (2023)

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29.

Journal Article

Oosterheert, W.; Blanc, F. E. C.; Roy, A.; Belyy, A.; Sanders, M. B.; Hofnagel, O.; Hummer, G.; Bieling, P.; Raunser, S.: Molecular mechanisms of inorganic-phosphate release from the core and barbed end of actin filaments. Nature Structural & Molecular Biology 30 (11), pp. 1774 - 1785 (2023)

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30.

Journal Article

Borges-Araújo, L.; Borges-Araújo, A. C.; Ozturk, T. N.; Ramirez-Echemendia, D. P.; Fábián, B.; Carpenter, T. S.; Thallmair, S.; Barnoud, J.; Ingólfsson, H. I.; Hummer, G. et al.; Tieleman, D. P.; Marrink, S. J.; Souza, P. C. T.; Melo, M. N.: Martini 3 Coarse-Grained Force Field for Cholesterol. Journal of Chemical Theory and Computation 19 (20), pp. 7387 - 7404 (2023)

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31.

Journal Article

Bullerjahn, J. T.; Fábián, B.; Hummer, G.: Efficient generation of random rotation matrices in four dimensions. Physical Review E 108 (3), 035307 (2023)

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32.

Journal Article

Hanson, S. M.; Scholüke, J.; Liewald, J.; Sharma, R.; Ruse, C.; Engel, M.; Schüler, C.; Klaus, A.; Arghittu, S. M.; Baumbach, F. et al.; Seidenthal, M.; Dill, H.; Hummer, G.; Gottschalk, A.: Structure-function analysis suggests that the photoreceptor LITE-1 is a light-activated ion channel. Current biology: CB 33 (16), pp. 3423 - 3435.e5 (2023)

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33.

Journal Article

Wu, D.; Mehdipour, A. R.; Finke, F.; Goojani, H. G.; Groh, R. R.; Grund, T. N.; Reichhart, T. M. B.; Zimmermann, R.; Welsch, S.; Bald, D. et al.; Shepherd, M.; Hummer, G.; Safarian, S.: Dissecting the conformational complexity and mechanism of a bacterial heme transporter. Nature Chemical Biology 19 (8), pp. 992 - 1003 (2023)

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34.

Journal Article

Goretzki, B.; Wiedemann, C.; McCray, B. A.; Schäfer, S. L.; Jansen, J.; Tebbe, F.; Mitrovic, S.-A.; Nöth, J.; Cabezudo, A. C.; Donohue, J. K. et al.; Jeffries, C. M.; Steinchen, W.; Stengel, F.; Sumner, C. J.; Hummer, G.; Hellmich, U. A.: Crosstalk between regulatory elements in disordered TRPV4 N-terminus modulates lipid-dependent channel activity. Nature Communications 14, 4165 (2023)

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35.

Journal Article

Bullerjahn, J. T.; von Bülow, S.; Heidari, M.; Hénin, J.; Hummer, G.: Unwrapping NPT Simulations to Calculate Diffusion Coefficients. Journal of Chemical Theory and Computation 19, pp. 3406 - 3417 (2023)

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36.

Journal Article

Foronda, H.; Fu, Y.; Covarrubias-Pinto, A.; Bocker, H. T.; González, A.; Seemann, E.; Franzka, P.; Bock, A.; Bhaskara, R. M.; Liebmann, L. et al.; Hoffmann, M. E.; Katona, I.; Koch, N.; Weis, J.; Kurth, I.; Gleeson, J. G.; Reggiori, F.; Hummer, G.; Kessels, M. M.; Qualmann, B.; Mari, M.; Dikić, I.; Hübner, C. A.: Heteromeric clusters of ubiquitinated ER-shaping proteins drive ER-phagy. Nature 618 (7964), pp. 402 - 410 (2023)

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37.

Journal Article

González, A.; Covarrubias-Pinto, A.; Bhaskara, R. M.; Glogger, M.; Kuncha, S. K.; Xavier, A.; Seemann, E.; Misra, M.; Hoffmann, M. E.; Bräuning, B. et al.; Balakrishnan, A.; Qualmann, B.; Dötsch, V.; Schulman, B. A.; Kessels, M. M.; Hübner, C. A.; Heilemann, M.; Hummer, G.; Dikić, I.: Ubiquitination regulates ER-phagy and remodelling of endoplasmic reticulum. Nature 618 (7964), pp. 394 - 401 (2023)

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38.

Journal Article

Lettl, C.; Schindele, F.; Mehdipour, A. R.; Steiner, T.; Ring, D.; Brack-Werner, R.; Stecher, B.; Eisenreich, W.; Bilitewski, U.; Hummer, G. et al.; Witschel, M.; Fischer, W.; Haas, R.: Selective killing of the human gastric pathogen Helicobacter pylori by mitochondrial respiratory complex I inhibitors. Cell Chemical Biology 30 (5), pp. 499 - 512 (2023)

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39.

Journal Article

Yu, M.; Heidari, M.; Mikhaleva, S.; Tan, P. S.; Mingu, S.; Ruan, H.; Reinkemeier, C. D.; Obarska-Kosinska, A.; Siggel, M.; Beck, M. et al.; Hummer, G.; Lemke, E. A.: Visualizing the disordered nuclear transport machinery in situ. Nature 617 (7959), pp. 162 - 169 (2023)

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40.

Journal Article

Jung, H.; Covino, R.; Arjun, A.; Leitold, C.; Dellago, C.; Bolhuis, P. G.; Hummer, G.: Machine-guided path sampling to discover mechanisms of molecular self-organization. Nature Computational Science 3 (4), pp. 334 - 345 (2023)

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41.

Journal Article

Fábián, B.; Thallmair, S.; Hummer, G.: Optimal Bond Constraint Topology for Molecular Dynamics Simulations of Cholesterol. Journal of Chemical Theory and Computation 19 (5), pp. 1592 - 1601 (2023)

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42.

Journal Article

Pietrek, L. M.; Stelzl, L. S.; Hummer, G.: Structural ensembles of disordered proteins from hierarchical chain growth and simulation. Current Opinion in Structural Biology 78, 102501 (2023)

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43.

Journal Article

von Bülow, S.; Sikora, M.; Blanc, F. E. C.; Covino, R.; Hummer, G.: Antibody accessibility determines location of spike surface mutations in SARS-CoV-2 variants. PLoS Computational Biology 19 (1), e1010822 (2023)

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44.

Journal Article

Zhu, R.; Canena, D.; Sikora, M.; Klausberger, M.; Seferovic, H.; Mehdipour, A. R.; Hain, L.; Laurent, E.; Monteil, V.; Wirnsberger, G. et al.; Wieneke, R.; Tampé, R.; Kienzl, N. F.; Mach, L.; Mirazimi, A.; Oh, Y. J.; Penninger, J. M.; Hummer, G.; Hinterdorfer, P.: Force-tuned avidity of spike variant-ACE2 interactions viewed on the single-molecule level. Nature Communications 13 (1), 7926 (2022)

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45.

Journal Article

Jensen, L. E.; Rao, S.; Schuschnig, M.; Cada, A. K.; Martens, S.; Hummer, G.; Hurley, J. H.: Membrane curvature sensing and stabilization by the autophagic LC3 lipidation machinery. Science Advances 8 (50), eadd1436 (2022)

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46.

Journal Article

Linke, M.; Quoika, P. K.; Bramas, B.; Köfinger, J.; Hummer, G.: Complexes++: Efficient and versatile coarse-grained simulations of protein complexes and their dense solutions. The Journal of Chemical Physics 157 (20), 204802 (2022)

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47.

Journal Article

Schaefer, S. L.; Hummer, G.: Sublytic gasdermin-D pores captured in atomistic molecular simulations. eLife 11, e81432 (2022)

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48.

Journal Article

Siggel, M.; Kehl, S.; Reuter, K.; Köfinger, J.; Hummer, G.: TriMem: A parallelized hybrid Monte Carlo software for efficient simulations of lipid membranes. The Journal of Chemical Physics 157 (17), 174801 (2022)

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49.

Journal Article

Bieber, A.; Capitanio, C.; Erdmann, P. S.; Fiedler, F.; Beck, F.; Lee, C.-W.; Li, D.; Hummer, G.; Schulman, B. A.; Baumeister, W. et al.; Wilfling, F.: In situ structural analysis reveals membrane shape transitions during autophagosome formation. Proceedings of the National Academy of Sciences of the United States of America 119 (39), e2209823119 (2022)

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50.

Journal Article

Khera, R.; Mehdipour, A. R.; Bolla, J. R.; Kahnt, J.; Welsch, S.; Ermler, U.; Münke, C.; Robinson, C. V.; Hummer, G.; Xie, H. et al.; Michel, H.: Cryo-EM structures of pentameric autoinducer-2 exporter from Escherichia coli reveal its transport mechanism. The EMBO Journal 41 (18), e109990 (2022)

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51.

Journal Article

Palacio-Rodriguez, K.; Vroylandt, H.; Stelzl, L. S.; Pietrucci, F.; Hummer, G.; Cossio, P.: Transition Rates and Efficiency of Collective Variables from Time-Dependent Biased Simulations. The Journal of Physical Chemistry Letters 13 (32), pp. 7490 - 7496 (2022)

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52.

Journal Article

Sušac, L.; Vuong, M. T.; Thomas, C.; von Bülow, S.; O'Brien-Ball, C.; Santos, A. M.; Fernandes, R. A.; Hummer, G.; Tampé, R.; Davis, S. J.: Structure of a fully assembled tumor-specific T cell receptor ligated by pMHC. Cell 185 (17), pp. 3201 - 3213 (2022)

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publisher-version

53.

Journal Article

Bullerjahn, J. T.; Hummer, G.: Reversible bond kinetics from single-molecule force spectroscopy experiments close to equilibrium. Physical Review Research 4 (3), 033097 (2022)

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54.

Journal Article

Fábián, B.; Thallmair, S.; Hummer, G.: Small ionic radii limit time step in Martini 3 molecular dynamics simulations. The Journal of Chemical Physics 157 (3), 034101 (2022)

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55.

Journal Article

Mosalaganti, S.; Obarska-Kosinska, A.; Siggel, M.; Taniguchi, R.; Turoňová, B.; Zimmerli, C. E.; Buczak, K.; Schmidt, F. H.; Margiotta, E.; Mackmull, M.-T. et al.; Hagen, W. J. H.; Hummer, G.; Kosinski, J.; Beck, M.: AI-based structure prediction empowers integrative structural analysis of human nuclear pores. Science 376 (6598), eabm9506 (2022)

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56.

Journal Article

Cullati, S. N.; Chaikuad, A.; Chen, J.-S.; Gebel, J.; Tesmer, L.; Zhubi, R.; Navarrete-Perea, J.; Guillen, R. X.; Gygi, S. P.; Hummer, G. et al.; Dötsch, V.; Knapp, S.; Gould, K. L.: Kinase domain autophosphorylation rewires the activity and substrate specificity of CK1 enzymes. Molecular Cell 82 (11), pp. 2006 - 2020.e8 (2022)

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57.

Journal Article

Seidel, M.; Becker, A.; Pereira, F.; Landry, J. J. M.; de Azevedo, N. T. D.; Fusco, C. M.; Kaindl, E.; Romanov, N.; Baumbach, J.; Langer, J. D. et al.; Schuman, E. M.; Patil, K. R.; Hummer, G.; Benes, V.; Beck, M.: Co-translational assembly orchestrates competing biogenesis pathways. Nature Communications 13, 1224 (2022)

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58.

Journal Article

Stelzl, L. S.; Pietrek, L. M.; Holla, A.; Oroz, J.; Sikora, M.; Köfinger, J.; Schuler, B.; Zweckstetter, M.; Hummer, G.: Global Structure of the Intrinsically Disordered Protein Tau Emerges from Its Local Structure. JACS Au 2 (3), pp. 673 - 686 (2022)

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59.

Journal Article

Lambert, E.; Mehdipour, A. R.; Schmidt, A.; Hummer, G.; Perez, C.: Evidence for a trap-and-flip mechanism in a proton-dependent lipid transporter. Nature Communications 13 (1), 1022 (2022)

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60.

Journal Article

Gruijs da Silva, L. A.; Simonetti, F.; Hutten, S.; Riemenschneider, H.; Sternburg, E. L.; Pietrek, L. M.; Gebel, J.; Dötsch, V.; Edbauer, D.; Hummer, G. et al.; Stelzl, L. S.; Dormann, D.: Disease-linked TDP-43 hyperphosphorylation suppresses TDP-43 condensation and aggregation. EMBO Journal 41 (3), e108443 (2022)

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61.

Journal Article

Köfinger, J.; Hummer, G.: Empirical optimization of molecular simulation force fields by Bayesian inference. The European Physical Journal B: Condensend Matter Physics 94 (12), 245 (2021)

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62.

Journal Article

Zimmerli, C. E.; Allegretti, M.; Rantos, V.; Goetz, S. K.; Obarska-Kosinska, A.; Zagoriy, I.; Halavatyi, A.; Hummer, G.; Mahamid, J.; Kosinski, J. et al.; Beck, M.: Nuclear pores dilate and constrict in cellulo. Science 374 (6573), eabd9776 (2021)

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63.

Journal Article

Sim, S. I.; von Bülow, S.; Hummer, G.; Park, E.: Structural basis of polyamine transport by human ATP13A2 (PARK9). Molecular Cell 81, pp. 4635 - 4649 (2021)

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64.

Journal Article

Zhao, J.; Xie, H.; Mehdipour, A. R.; Safarian, S.; Ermler, U.; Münke, C.; Thielmann, Y.; Hummer, G.; Ebersberger, I.; Wang, J. et al.; Michel, H.: The structure of the Aquifex aeolicus MATE family multidrug resistance transporter and sequence comparisons suggest the existence of a new subfamily. Proceedings of the National Academy of Sciences of the United States of America 118 (46), e2107335118 (2021)

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65.

Journal Article

Klaus, M.; Rossini, E.; Linden, A.; Paithankar, K. S.; Zeug, M.; Ignatova, Z.; Urlaub, H.; Khosla, C.; Köfinger, J.; Hummer, G. et al.; Grininger, M.: Solution Structure and Conformational Flexibility of a Polyketide Synthase Module. JACS Au 1 (12), pp. 2162 - 2171 (2021)

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66.

Journal Article

Müller, D. J.; Dumitru, A. C.; Lo Giudice, C.; Gaub, H. E.; Hinterdorfer, P.; Hummer, G.; De Yoreo, J. J.; Dufrêne, Y. F.; Alsteens, D.: Atomic Force Microscopy-Based Force Spectroscopy and Multiparametric Imaging of Biomolecular and Cellular Systems. Chemical Reviews 121 (19), pp. 11701 - 11725 (2021)

MPG.PuRe

67.

Journal Article

Reggio, A.; Buonomo, V.; Berkane, R.; Bhaskara, R.; Tellechea, M.; Peluso, I.; Polishchuk, E.; Di Lorenzo, G.; Cirillov, C.; Esposito, M. et al.; Hussain, A.; Huebner, A. K.; Hübner, C. A.; Settembre, C.; Hummer, G.; Grumati, P.; Stolz, A.: Role of FAM134 paralogues in endoplasmic reticulum remodeling, ER-phagy, and Collagen quality control. EMBO Reports 22 (9), e52289 (2021)

MPG.PuRe

68.

Journal Article

Safarian, S.; Opel-Reading, H. K.; Wu, D.; Mehdipour, A. R.; Hards, K.; Harold, L. H.; Radloff, M.; Stewart, I.; Welsch, S.; Hummer, G. et al.; Cook, G. M.; Krause, K. L.; Michel, H.: The cryo-EM structure of the bd oxidase from M. tuberculosis reveals a unique structural framework and enables rational drug design to combat TB. Nature Communications 12 (1), 5236 (2021)

MPG.PuRe

69.

Journal Article

Väth, K.; Mattes, C.; Reinhard, J.; Covino, R.; Stumpf, H.; Hummer, G.; Ernst, R.: Cysteine cross-linking in native membranes establishes the transmembrane architecture of Ire1. The Journal of Cell Biology 220 (8), e202011078 (2021)

MPG.PuRe

70.

Journal Article

Mukherjee, R.; Bhattacharya, A.; Bojkova, D.; Mehdipour, A. R.; Shin, D.; Khan, K. S.; Hei-Yin Cheung, H.; Wong, K.-B.; Ng, W.; Cinatl, J. et al.; Geurink, P. P.; van der Heden van Noort, G. J.; Rajalingam, K.; Ciesek, S.; Hummer, G.; Dikic, I.: Famotidine inhibits Toll-like receptor 3-mediated inflammatory signaling in SARS-CoV2 infection. The Journal of Biological Chemistry 297 (2), 100925 (2021)

MPG.PuRe

71.

Journal Article

Schaefer, S. L.; Jung, H.; Hummer, G.: Binding of SARS-CoV-2 Fusion Peptide to Host Endosome and Plasma Membrane. The Journal of Physical Chemistry B 125 (28), pp. 7732 - 7741 (2021)

MPG.PuRe

72.

Journal Article

Bullerjahn, J. T.; Hummer, G.: Maximum likelihood estimates of diffusion coefficients from single-particle tracking experiments. The Journal of Chemical Physics 154 (23), 234105 (2021)

MPG.PuRe

73.

Journal Article

Mehdipour, A. R.; Hummer, G.: Dual nature of human ACE2 glycosylation in binding to SARS-CoV-2 spike. Proceedings of the National Academy of Sciences of the United States of America 118 (19), e2100425118 (2021)

MPG.PuRe

74.

Journal Article

Ho, N. T.; Siggel, M.; Camacho, K. V.; Bhaskara, R.; Hicks, J. M.; Yao, Y.-C.; Zhang, Y.; Köfinger, J.; Hummer, G.; Noy, A.: Membrane fusion and drug delivery with carbon nanotube porins. Proceedings of the National Academy of Sciences of the United States of America 118 (19), e2016974118 (2021)

MPG.PuRe

75.

Journal Article

Sikora, M.; von Bülow, S.; Blanc, F. E. C.; Gecht, M.; Covino, R.; Hummer, G.: Computational epitope map of SARS-CoV-2 spike protein. PLoS Computational Biology 17 (4), e1008790 (2021)

MPG.PuRe

76.

Journal Article

Siggel, M.; Bhaskara, R.; Moesser, M. K.; Đikić, I.; Hummer, G.: FAM134B-RHD Protein Clustering Drives Spontaneous Budding of Asymmetric Membranes. The Journal of Physical Chemistry Letters 12 (7), pp. 1926 - 1931 (2021)

MPG.PuRe

77.

Journal Article

Benayad, Z.; von Bülow, S.; Stelzl, L. S.; Hummer, G.: Simulation of FUS Protein Condensates with an Adapted Coarse-Grained Model. Journal of Chemical Theory and Computation 17 (1), pp. 525 - 537 (2021)

MPG.PuRe

78.

Journal Article

Bárcena, M.; Barnes, C. O.; Beck, M.; Bjorkman, P. J.; Canard, B.; Gao, G. F.; Gao, Y.; Hilgenfeld, R.; Hummer, G.; Patwardhan, A. et al.; Santoni, G.; Saphire, E. O.; Schaffitzel, C.; Schendel, S. L.; Smith, J. L.; Thorn, A.; Veesler, D.; Zhang, P.; Zhou, Q.: Structural biology in the fight against COVID-19. Nature Structural and Molecular Biology 28 (1), pp. 2 - 7 (2021)

MPG.PuRe

79.

Journal Article

Klionsky, D. J.; Abdel-Aziz, A. K.; Abdelfatah, S.; Hummer, G.; 2295 other, A.: Guidelines for the use and interpretation of assays for monitoring autophagy (4th edition). Autophagy 17 (1), pp. 1 - 382 (2021)

MPG.PuRe

80.

Journal Article

Collauto, A.; von Bülow, S.; Gophane, D.; Saha, S.; Stelzl, L. S.; Hummer, G.; Sigurdsson, S. T.; Prisner, T.: Compaction of RNA duplexes in the cell. Angewandte Chemie, International Edition in English 59, pp. 23025 - 23029 (2020)

MPG.PuRe

81.

Journal Article

Shin, D.; Mukherjee, R.; Grewe, D.; Bojkova, D.; Baek, K.; Bhattacharya, A.; Schulz, L.; Widera, M.; Mehdipour, A. R.; Tascher, G. et al.; Geurink, P. P.; Wilhelm, A.; van der Heden van Noort, G. J.; Ovaa, H.; Müller, S.; Knobeloch, K.-P.; Rajalingam, K.; Schulman, B.; Cinatl, J.; Hummer, G.; Ciesek, S.; Đikić, I.: Papain-like protease regulates SARS-CoV-2 viral spread and innate immunity. Nature 587 (7835), pp. 657 - 662 (2020)

MPG.PuRe

82.

Journal Article

Shin, D.; Bhattacharya, A.; Cheng, Y.-L.; Alonso, M. C.; Mehdipour, A. R.; van der Heden van Noort, G. J.; Ovaa, H.; Hummer, G.; Dikic, I.: Bacterial OTU deubiquitinases regulate substrate ubiquitination upon Legionella infection. eLife 9 (2020)

MPG.PuRe

83.

Journal Article

Sikora, M.; Ermel, U. H.; Seybold, A.; Kunz, M.; Calloni, G.; Reitz, J.; Vabulas, R. M.; Hummer, G.; Frangakis, A. S.: Desmosome architecture derived from molecular dynamics simulations and cryo-electron tomography. Proceedings of the National Academy of Sciences of the United States of America 117 (44), pp. 27132 - 27140 (2020)

MPG.PuRe

84.

Journal Article

Turoňová, B.; Sikora, M.; Schürmann, C.; Hagen, W. J. H.; Welsch, S.; Blanc, F. E. C.; von Bülow, S.; Gecht, M.; Bagola, K.; Hörner, C. et al.; van Zandbergen, G.; Landry, J.; de Azevedo, N. T. D.; Mosalaganti, S.; Schwarz, A.; Covino, R.; Mühlebach, M. D.; Hummer, G.; Krijnse Locker, J.; Beck, M.: In situ structural analysis of SARS-CoV-2 spike reveals flexibility mediated by three hinges. Science 370 (6513), pp. 203 - 208 (2020)

MPG.PuRe

85.

Journal Article

Gebel, J.; Tuppi, M.; Chaikuad, A.; Hötte, K.; Schröder, M.; Schulz, L.; Löhr, F.; Gutfreund, N.; Finke, F.; Henrich, E. et al.; Mezhyrova, J.; Lehnert, R.; Pampaloni, F.; Hummer, G.; Stelzer, E. H.K.; Knapp, S.; Dötsch, V.: p63 uses a switch-like mechanism to set the threshold for induction of apoptosis. Nature Chemical Biology 16 (10), pp. 1078 - 1086 (2020)

MPG.PuRe

86.

Journal Article

Gecht, M.; Siggel, M.; Linke, M.; Hummer, G.; Köfinger, J.: MDBenchmark: A toolkit to optimize the performance of molecular dynamics simulations. The Journal of Chemical Physics 153 (14), 144105 (2020)

MPG.PuRe

87.

Journal Article

Sawa-Makarska, J.; Baumann, V.; Coudevylle, N.; von Bülow, S.; Nogellova, V.; Abert, C.; Schuschnig, M.; Graef, M.; Hummer, G.; Martens, S.: Reconstitution of autophagosome nucleation defines Atg9 vesicles as seeds for membrane formation. Science 369 (6508), eaaz7714 (2020)

MPG.PuRe

88.

Journal Article

Ortiz , S.; Stanisic, L.; Rodriguez , B. A.; Rampp, M.; Hummer, G.; Cossio, P.: Validation tests for cryo-EM maps using an independent particle set. Journal of Structural Biology: X 4, 100032 (2020)

MPG.PuRe

89.

Journal Article

Bullerjahn, J. T.; von Bülow, S.; Hummer, G.: Optimal estimates of self-diffusion coefficients from molecular dynamics simulations. The Journal of Chemical Physics 153 (2), 024116 (2020)

MPG.PuRe

90.

Journal Article

von Bülow, S.; Bullerjahn, J. T.; Hummer, G.: Systematic errors in diffusion coefficients from long-time molecular dynamics simulations at constant pressure. The Journal of Chemical Physics 153 (2), 021101 (2020)

MPG.PuRe

91.

Journal Article

Jost Lopez, A.; Quoika, P. K.; Linke, M.; Hummer, G.; Köfinger, J.: Quantifying Protein-Protein Interactions in Molecular Simulations. The Journal of Physical Chemistry B 124 (23), pp. 4673 - 4685 (2020)

MPG.PuRe

92.

Journal Article

Wu, X.; Siggel, M.; Ovchinnikov, S.; Mi, W.; Svetlov, V.; Nudler, E.; Liao, M.; Hummer, G.; Rapoport, T. A.: Structural basis of ER-associated protein degradation mediated by the Hrd1 ubiquitin ligase complex. Science 368 (6489), eaaz2449, p. 385 (2020)

MPG.PuRe

93.

Journal Article

Vögele, M.; Bhaskara, R.; Mulvihill, E.; van Pee, K.; Yildiz, Ö.; Kühlbrandt, W.; Müller, D. J.; Hummer, G.: Reply to Desikan et al.: Micelle formation among various mechanisms of toxin pore formation. Proceedings of the National Academy of Sciences of the United States of America 117 (10), pp. 5109 - 5110 (2020)

MPG.PuRe

94.

Journal Article

Ballweg, S.; Sezgin, E.; Doktorova, M.; Covino, R.; Reinhard, J.; Wunnicke, D.; Hänelt, I.; Levental, I.; Hummer, G.; Ernst, R.: Regulation of lipid saturation without sensing membrane fluidity. Nature Communications 11, 756 (2020)

MPG.PuRe

95.

Journal Article

Heinz, M.; Erlenbach, N.; Stelzl, L. S.; Thierolf, G.; Kamble, N. R.; Sigurdsson, S. T. H.; Prisner, T. F.; Hummer, G.: High-resolution EPR distance measurements on RNA and DNA with the non-covalent Ǵ spin label. Nucleic Acids Research 48 (2), pp. 924 - 933 (2020)

MPG.PuRe

96.

Journal Article

Warnau, J.; Wöhlert, D.; Okazaki, K.-I.; Yildiz, Ö.; Gamiz-Hernandez, A. P.; Kaila, V. R. I.; Kühlbrandt, W.; Hummer, G.: Ion Binding and Selectivity of the Na⁺/H⁺ Antiporter MjNhaP1 from Experiment and Simulation. The Journal of Physical Chemistry B 124 (2), pp. 336 - 344 (2020)

MPG.PuRe

97.

Journal Article

Pietrek, L. M.; Stelzl, L. S.; Hummer, G.: Hierarchical Ensembles of Intrinsically Disordered Proteins at Atomic Resolution in Molecular Dynamics Simulations. Journal of Chemical Theory and Computation 16 (1), pp. 725 - 737 (2020)

MPG.PuRe

98.

Journal Article

Shin, D.; Mukherjee, R.; Liu, Y.; Gonzalez, A.; Bonn, F.; Liu, Y.; Rogov, V. V.; Heinz, M.; Stolz, A.; Hummer, G. et al.; Dötsch, V.; Luo, Z.-Q.; Bhogaraju, S.; Đikić, I.: Regulation of Phosphoribosyl-Linked Serine Ubiquitination by Deubiquitinases DupA and DupB. Molecular Cell 77 (1), pp. 164 - 179 (2020)

MPG.PuRe

99.

Journal Article

Berman, H. M.; Adams, P. D.; Bonvin, A. A.; Burley, S. K.; Carragher, B.; Chiu, W.; DiMaio, F.; Ferrin, T. E.; Gabanyi, M. J.; Goddard, T. D. et al.; Griffin, P. R.; Haas, J.; Hanke, C. A.; Hoch, J. C.; Hummer, G.; Kurisu, G.; Lawson, C. L.; Leitner, A.; Markley, J. L.; Meiler, J.; Montelione, G. T.; Phillips, G. N.; Prisner, T.; Rappsilber, J.; Schriemer, D. C.; Schwede, T.; Seidel, C. A. M.; Strutzenberg, T. S.; Svergun, D. I.; Tajkhorshid, E.; Trewhella, J.; Vallat, B.; Velankar, S.; Vuister, G. W.; Webb, B.; Westbrook, J. D.; White, K. L.; Sali, A.: Federating Structural Models and Data: Outcomes from A Workshop on Archiving Integrative Structures. Structure 27 (12), pp. 1745 - 1759 (2019)

MPG.PuRe

100.

Journal Article

Baldering, T. N.; Bullerjahn, J. T.; Hummer, G.; Heilemann, M.; Malkusch, S.: Molecule counts in complex oligomers with single-molecule localization microscopy. Journal of Physics D: Applied Physics 52 (47), 474002 (2019)

MPG.PuRe