Publications of the Department (MPG.PuRe list)

2.

Journal Article

Rogacheva, O. N.; Kopec, W.: Asymmetric Nature of MscL Opening Revealed by Molecular Dynamics Simulations. Journal of Chemical Information and Modeling 65 (12), pp. 6129 - 6143 (2025)

MPG.PuRe

3.

Journal Article

Dieball, C.; Godec, A.: Thermodynamic correlation inequalities for finite times and transients. Journal of Physics A 58 (25), 255001 (2025)

MPG.PuRe

4.

Journal Article

Kudalkar, G. P.; Leidner, F.; Kumar, N.; Hass, J. L.; Madzelan, P.; Powell, D. R.; Day, V. W.; Magueres, P. L.; Ferrara, J. D.; Daniels, L. M. et al.; Yamano, A.; Ito, S.; Niu, W.; Grubmüller, H.; Wilson, M. A.; Berkowitz, D. B.: Is a Malleable Active Site Loop the Key to High Substrate Promiscuity? Hybrid, Biocatalytic Route to Structurally Diverse Taxoid Side Chains with Remarkable Dual Stereocontrol. Angewandte Chemie International Edition (2025)

MPG.PuRe

5.

Journal Article

Kalutskii, M.; Grubmüller, H.; Volkov, V. A.; Igaev, M.: Microtubule dynamics are defined by conformations and stability of clustered protofilaments. Proceedings of the National Academy of Sciences of the United States of America 122 (22), e2424263122 (2025)

MPG.PuRe

6.

Journal Article

Hui, C.; de Vries, R.; Kopec, W.; de Groot, B. L.: Effective polarization in potassium channel simulations: Ion conductance, occupancy, voltage response, and selectivity. Proceedings of the National Academy of Sciences of the United States of America 122 (21), e2423866122 (2025)

MPG.PuRe

7.

Journal Article

Schmidt, L.; de Groot, B. L.: Identification of allosteric sites and ligand-induced modulation in the dopamine receptor through large-scale alchemical mutation scan. Chemical Science 16, pp. 9357 - 9365 (2025)

MPG.PuRe

8.

Journal Article

Wilson, C. J.; Gapsys, V.; de Groot, B. L.: Improving pK_a Predictions with Reparameterized Force Fields and Free Energy Calculations. Journal of Chemical Theory and Computation 21 (8), pp. 4095 - 4106 (2025)

MPG.PuRe

9.

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.; 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)

MPG.PuRe

10.

Journal Article

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)

MPG.PuRe

11.

Journal Article

Singh, S.; Gapsys, V.; Aldeghi, M.; Schaller, D.; Rangwala, A. M.; White, J. B.; Bluck, J. P.; Scheen, J.; Glass, W. G.; Guo, J. et al.; Hayat, S.; de Groot, B. L.; Volkamer, A.; Christ, C. D.; Seeliger, M. A.; Chodera, J. D.: Prospective Evaluation of Structure-Based Simulations Reveal Their Ability to Predict the Impact of Kinase Mutations on Inhibitor Binding. The Journal of Physical Chemistry B 129 (11), pp. 2882 - 2902 (2025)

MPG.PuRe

12.

Journal Article

Blom, K.; Makarov, D. E.; Godec, A.: Hallmarks of deception in asset-exchange models. Physical Review Research 7, 013279 (2025)

MPG.PuRe

13.

Journal Article

Dieball, C.; Godec, A.: Perspective: Time irreversibility in systems observed at coarse resolution. The Journal of Chemical Physics 162, 090901 (2025)

MPG.PuRe

14.

Journal Article

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)

MPG.PuRe

15.

Journal Article

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)

MPG.PuRe

16.

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)

MPG.PuRe

17.

Journal Article

Dieball, C.; Mohebi Satalsari, Y.; Zuccolotto-Bernez, A. B.; Egelhaaf, S. U.; Escobedo-Sánchez, M. A.; Godec, A.: Precisely controlled colloids: a playground for path-wise non-equilibrium physics. Soft Matter 21 (11), pp. 2170 - 2181 (2025)

MPG.PuRe

18.

Journal Article

Blom, K.; Thiele, U.; Godec, A.: Local order controls the onset of oscillations in the nonreciprocal Ising model. Physical Review E 111 (2), 024207 (2025)

MPG.PuRe

19.

Journal Article

Hehlert, P.; Effertz, T.; Gu, R.-X.; Nadrowski, B.; Geurten, B. R. H.; Beutner, D.; de Groot, B. L.; Göpfert, M. C.: NOMPC ion channel hinge forms a gating spring that initiates mechanosensation. Nature Neuroscience 28, pp. 259 - 267 (2025)

MPG.PuRe

20.

Journal Article

Sant, V.; Matthes, D.; Mazal, H.; Antonschmidt, L.; Wieser, F.; Movellan, K. T.; Xue, K.; Nimerovsky, E.; Stampolaki, M.; Nathan, M. et al.; Riedel, D.; Becker, S.; Sandoghdar, V.; de Groot, B. L.; Griesinger, C.; Andreas, L. B.: Lipidic folding pathway of α-Synuclein via a toxic oligomer. Nature Communications 16, 760 (2025)

MPG.PuRe

21.

Journal Article

Tabanera-Bravo, J.; Godec, A.: Multiple Pareto-optimal solutions of the dissipation-adaptation trade-off. Physical Review Research 7, 013020 (2025)

MPG.PuRe

22.

Journal Article

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)

MPG.PuRe

23.

Journal Article

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

MPG.PuRe

24.

Journal Article

Goswami, K.; Cherstvy, A. G.; Godec, A.; Metzler, R.: Anomalous diffusion of active Brownian particles in responsive elastic gels: Nonergodicity, non-Gaussianity, and distributions of trapping times. Physical Review E 110, 044609 (2024)

MPG.PuRe

25.

Journal Article

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

MPG.PuRe

26.

Journal Article

Hartich, D.; Godec, A.: Comment on “Inferring broken detailed balance in the absence of observable currents”. Nature Communications 15, 8678 (2024)

MPG.PuRe

27.

Journal Article

Gapsys, V.; Kopec, W.; Matthes, D.; de Groot, B. L.: Biomolecular simulations at the exascale: From drug design to organelles and beyond. Current Opinion in Structural Biology 88, 102887 (2024)

MPG.PuRe

28.

Journal Article

Mendez-Otalvaro, E.; Kopec, W.; de Groot, B. L.: Effect of two activators on the gating of a K_2P channel. Biophysical Journal 123 (19), pp. 3408 - 3420 (2024)

MPG.PuRe

29.

Journal Article

Chiu, P.-L.; Orjuela, J. D.; de Groot, B. L.; Aponte Santamaría, C.; Walz, T.: Structure and dynamics of cholesterol-mediated aquaporin-0 arrays and implications for lipid rafts. eLife 12, RP90851 (2024)

MPG.PuRe

30.

Journal Article

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)

MPG.PuRe

31.

Journal Article

Vollmar, L.; Bebon, R.; Schimpf, J.; Flietel, B.; Celiksoy, S.; Sönnichsen, C.; Godec, A.; Hugel, T.: Model-free inference of memory in conformational dynamics of a multi-domain protein. Journal of Physics A 57 (36), 365001 (2024)

MPG.PuRe

32.

Journal Article

Dieball, C.; Godec, A.: Thermodynamic Bounds on Generalized Transport: From Single-Molecule to Bulk Observables. Physical Review Letters 133 (6), 067101 (2024)

MPG.PuRe

33.

Journal Article

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)

MPG.PuRe

34.

Journal Article

Mironenko, A.; de Groot, B. L.; Kopec, W.: Selectivity filter mutations shift ion permeation mechanism in potassium channels. PNAS Nexus 3 (7), pgae272 (2024)

MPG.PuRe

35.

Journal Article

Dunlop, J.; Cerisola, F.; Tabanera-Bravo, J.; Anders, J.: Thermodynamically optimal protocols for dual-purpose qubit operations. Physical Review Research 6 (3), 033005 (2024)

MPG.PuRe

36.

Journal Article

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)

MPG.PuRe

37.

Journal Article

Wilson, C. J.; de Groot, B. L.; Gapsys, V.: Resolving coupled pH titrations using alchemical free energy calculations. Journal of Computational Chemistry 45 (17), pp. 1444 - 1455 (2024)

MPG.PuRe

38.

Journal Article

Hahn, D. F.; Gapsys, V.; de Groot, B. L.; Mobley, D. L.; Tresadern, G.: Current State of Open Source Force Fields in Protein–Ligand Binding Affinity Predictions. Journal of Chemical Information and Modeling 64 (13), pp. 5063 - 5076 (2024)

MPG.PuRe

39.

Journal Article

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)

MPG.PuRe

40.

Journal Article

Vanegas, L. J.; Eltzner, B.; Rudolf, D.; Dura, M.; Lehnart, S. E.; Munk, A.: Analyzing cross-talk between superimposed signals: Vector norm dependent hidden Markov models and applications to ion channels. The Annals of Applied Statistics 18 (2), pp. 1445 - 1470 (2024)

MPG.PuRe

41.

Journal Article

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)

MPG.PuRe

42.

Journal Article

Blom, K.; Song, K.; Vouga, E.; Godec, A.; Makarov, D. E.: Milestoning estimators of dissipation in systems observed at a coarse resolution. PNAS 121 (17), e2318333121 (2024)

MPG.PuRe

43.

Journal Article

Miao, M.; Makarov, D. E.; Blom, K.: Nonequilibrium statistical mechanics of money/energy exchange models. Journal of Physics A 57 (15), 155003 (2024)

MPG.PuRe

44.

Journal Article

Zhao, X.; Hartich, D.; Godec, A.: Emergence of Memory in Equilibrium versus Nonequilibrium Systems. Physical Review Letters 132 (14), 147101 (2024)

MPG.PuRe

45.

Journal Article

Gersteuer, F.; Morici, M.; Gabrielli, S.; Fujiwara, K.; Safdari, H. A.; Paternoga, H.; Bock, L. V.; Chiba, S.; Wilson, D. N.: The SecM arrest peptide traps a pre-peptide bond formation state of the ribosome. Nature Communications 15, 2431 (2024)

MPG.PuRe

Full

46.

Journal Article

Morici, M.; Gabrielli, S.; Fujiwara, K.; Paternoga, H.; Beckert, B.; Bock, L. V.; Chiba, S.; Wilson, D. N.: RAPP-containing arrest peptides induce translational stalling by short circuiting the ribosomal peptidyltransferase activity. Nature Communications 15, 2432 (2024)

MPG.PuRe

47.

Journal Article

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)

MPG.PuRe

48.

Journal Article

Huang, P.; Abacka, H.; Wilson, C. J.; Wind, M. L.; Rutzler, M.; Hagstroem-Andersson, A.; Gourdon, P.; de Groot, B. L.; Venskutonyte, R.; Lindkvist-Petersson, K.: Molecular basis for human aquaporin inhibition. PNAS 121 (7), e2319682121 (2024)

MPG.PuRe

49.

Journal Article

Petrov, D.; Perthold, J.W.; Oostenbrink, C.; de Groot, B. L.; Gapsys, V.: Guidelines for Free-Energy Calculations Involving Charge Changes. Journal of Chemical Theory and Computation 20 (2), pp. 914 - 925 (2024)

MPG.PuRe

50.

Journal Article

Ibáñez, M.; Dieball, C.; Lasanta, A.; Godec, A.; Rica, R. A.: Heating and cooling are fundamentally asymmetric and evolve along distinct pathways. Nature Physics 20, pp. 135 - 141 (2024)

MPG.PuRe

51.

Journal Article

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)

MPG.PuRe

52.

Journal Article

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)

MPG.PuRe

53.

Journal Article

Dieball, C.; Wellecke, G.; Godec, A.: Asymmetric thermal relaxation in driven systems: Rotations go opposite ways. Physical Review Research 5 (4), L042030 (2023)

MPG.PuRe

54.

Journal Article

Wilson, C.J.; Karttunen, M.; de Groot, B. L.; Gapsys, V.: Accurately Predicting Protein pK_a Values Using Nonequilibrium Alchemy. Journal of Chemical Theory and Computation 19 (21), pp. 7833 - 7845 (2023)

MPG.PuRe

55.

Journal Article

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

MPG.PuRe

56.

Journal Article

Hartich, D.; Godec, A.: Violation of local detailed balance upon lumping despite a clear timescale separation. Physical Review Research 5 (3), L032017 (2023)

MPG.PuRe

57.

Journal Article

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)

MPG.PuRe

58.

Journal Article

Kopec, W.; Thomson, A. S.; de Groot, B. L.; Rothberg, B. S.: Interactions between selectivity filter and pore helix control filter gating in the MthK channel. Journal of General Physiology 155 (8), e202213166 (2023)

MPG.PuRe

59.

Journal Article

Boothroyd, S.; Behara, P. K.; Madin, O. C.; Hahn, D. F.; Jang, H.; Gapsys, V.; Wagner, J. R.; Horton, J. T.; Dotson, D. L.; Thompson, M. W. et al.; Maat, J.; Gokey, T.; Wang, L.-P.; Cole, D. J.; Gilson, M. K.; Chodera, J. D.; Bayly, C. I.; Shirts, M. R.; Mobley, D. L.: Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field. Journal of Chemical Theory and Computation 19 (11), pp. 3251 - 3275 (2023)

MPG.PuRe

60.

Journal Article

Lam, C. K.; de Groot, B. L.: Ion Conduction Mechanisms in Potassium Channels Revealed by Permeation Cycles. Journal of Chemical Theory and Computation 19 (9), pp. 2574 - 2589 (2023)

MPG.PuRe

61.

Journal Article

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)

MPG.PuRe

62.

Journal Article

Moore, J. H.; Margreitter, C.; Janet, J. P.; Engkvist, O.; de Groot, B. L.; Gapsys, V.: Automated relative binding free energy calculations from SMILES to ΔΔG. Communications Chemistry 6, 82 (2023)

MPG.PuRe

63.

Journal Article

Gu, R.-X.; de Groot, B. L.: Central cavity dehydration as a gating mechanism of potassium channels. Nature Communications 14 (1), 2178 (2023)

MPG.PuRe

64.

Journal Article

Matthes, D.; de Groot, B. L.: Molecular dynamics simulations reveal the importance of amyloid-beta oligomer β-sheet edge conformations in membrane permeabilization. Journal of Biological Chemistry 299 (4), 103034 (2023)

MPG.PuRe

65.

Journal Article

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)

MPG.PuRe

66.

Journal Article

Dieball, C.; Godec, A.: Feynman-Kac theory of time-integrated functionals: Itô versus functional calculus. Journal of Physics A 56 (15), 155002 (2023)

MPG.PuRe

67.

Journal Article

Dieball, C.; Godec, A.: Direct Route to Thermodynamic Uncertainty Relations and Their Saturation. Physical Review Letters 130 (8), 087101 (2023)

MPG.PuRe

68.

Journal Article

Blom, K.; Ziethen, N.; Zwicker, D.; Godec, A.: Thermodynamically consistent phase-field theory including nearest-neighbor pair correlations. Physical Review Research 5 (1), 013135 (2023)

MPG.PuRe

69.

Journal Article

Badocha, M.; Wieczór, M.; Marciniak, A.; Kleist, C.; Grubmüller, H.; Czub, J.: Molecular mechanism and energetics of coupling between substrate binding and product release in the F₁-ATPase catalytic cycle. Proceedings of the National Academy of Sciences of the United States of America 120 (8), e2215650120 (2023)

MPG.PuRe

70.

Journal Article

Godec, A.; Makarov, D. E.: Challenges in Inferring the Directionality of Active Molecular Processes from Single-Molecule Fluorescence Resonance Energy Transfer Trajectories. The Journal of Physical Chemistry Letters 14 (1), pp. 49 - 56 (2023)

MPG.PuRe

71.

Journal Article

Bebon, R.; Godec, A.: Controlling Uncertainty of Empirical First-Passage Times in the Small-Sample Regime. Physical Review Letters 131 (23), 237101 (2023)

MPG.PuRe

72.

Journal Article

Wieczór, M.; Genna, V.; Aranda, J.; Badia, R. M.; Lluis Gelpi, J.; Gapsys, V.; de Groot, B. L.; Lindahl, E.; Municoy, M.; Hospital, A. et al.; Orozco, M.: Pre-exascale HPC approaches for molecular dynamics simulations. Covid-19 research: A use case. Wiley Interdisciplinary Reviews: Computational Molecular Science 13 (1), e1622 (2023)

MPG.PuRe

73.

Journal Article

Dieball, C.; Godec, A.: On correlations and fluctuations of time-averaged densities and currents with general time-dependence. Journal of Physics A 55 (47), 475001 (2022)

MPG.PuRe

74.

Journal Article

Frieg, B.; Antonschmidt, L.; Dienemann, C.; Geraets, J. A.; Najbauer, E. E.; Matthes, D.; de Groot, B. L.; Andreas, L. B.; Becker, S.; Griesinger, C. et al.; Schröder, G. F.: The 3D structure of lipidic fibrils of α-synuclein. Nature Communications 13 (1), 6810 (2022)

MPG.PuRe

75.

Journal Article

Dieball, C.; Godec, A.: Mathematical, thermodynamical, and experimental necessity for coarse graining empirical densities and currents in continuous space. Physical Review Letters 129 (14), 140601 (2022)

MPG.PuRe

76.

Journal Article

Dieball, C.; Godec, A.: Coarse graining empirical densities and currents in continuous-space steady states. Physical Review Research 4, 033243 (2022)

MPG.PuRe

77.

Journal Article

Khalak, Y.; Tresadern, G.; Hahn, D. F.; de Groot, B. L.; Gapsys, V.: Chemical Space Exploration with Active Learning and Alchemical Free Energies. Journal of Chemical Theory and Computation 18 (10), pp. 6259 - 6270 (2022)

MPG.PuRe

78.

Journal Article

Antonschmidt, L.; Matthes, D.; Dervişoğlu, R.; Frieg, B.; Dienemann, C.; Leonov, A.; Nimerovsky, E.; Sant, V.; Ryazanov, S.; Giese, A. et al.; Schröder, G.; Becker, S.; de Groot, B. L.; Griesinger, C.; Andreas, L. B.: The clinical drug candidate anle138b binds in a cavity of lipidic α-synuclein fibrils. Nature Communications 13, 5385 (2022)

MPG.PuRe

79.

Journal Article

Li, J.; Xie, J.; Godec, A.; Weninger, K.; Liu, C.; Smith, J.; Hong, L.: Non-ergodicity of a globular protein extending beyond its functional timescale. Chemical Science 13, pp. 9668 - 9677 (2022)

MPG.PuRe

80.

Journal Article

Padányi, R.; Farkas, B.; Tordai, H.; Kiss, B.; Grubmüller, H.; Soya, N.; Lukács, G.; Kellermayer, M.; Hegedus, T.: Nanomechanics combined with HDX reveals allosteric drug binding sites of CFTR NBD1. Computational and Structural Biotechnology Journal 20, pp. 2587 - 2599 (2022)

MPG.PuRe

81.

Journal Article

DeMirci, H.; Rao, Y.; Stoffel, G. M.; Vögeli, B.; Schell, K.; Gomez, A.; Batyuk, A.; Gati, C.; Sierra, R. G.; Hunter, M. S. et al.; Dao, E. H.; Ciftci, H. I.; Hayes, B.; Poitevin, F.; Li, P.-N.; Kaur, M.; Tono, K.; Saez, D. A.; Deutsch, S.; Yoshikuni, Y.; Grubmüller, H.; Erb, T. J.; Vöhringer-Martinez, E.; Wakatsuki, S.: Intersubunit Coupling Enables Fast CO₂-Fixation by Reductive Carboxylases. ACS Central Science 8 (8), pp. 1091 - 1101 (2022)

MPG.PuRe

82.

Journal Article

Volkhardt, A.; Grubmüller, H.: Estimating ruggedness of free-energy landscapes of small globular proteins from principal component analysis of molecular dynamics trajectories. Physical Review E 105, 044404 (2022)

MPG.PuRe

83.

Journal Article

Kutzner, C.; Kniep, C.; Cherian, A.; Nordstrom, L.; Grubmüller, H.; de Groot, B. L.; Gapsys, V.: GROMACS in the cloud: A global supercomputer to speed up alchemical drug design. Journal of Chemical Information and Modeling 62 (7), pp. 1691 - 1711 (2022)

MPG.PuRe

84.

Journal Article

Bock, L. V.; Grubmüller, H.: Effects of cryo-EM cooling on structural ensembles. Nature Communications 13, 1709 (2022)

MPG.PuRe

85.

Journal Article

Igaev, M.; Grubmüller, H.: Bending-torsional elasticity and energetics of the plus-end microtubule tip. Proceedings of the National Academy of Sciences of the United States of America 119 (12), e2115516119 (2022)

MPG.PuRe

86.

Journal Article

Gapsys, V.; Hahn, D. F.; Tresadern, G.; Mobley, D. L.; Rampp, M.; de Groot, B.: Pre-exascale computing of protein-ligand binding free energies with open source software for drug design. Journal of Chemical Information and Modeling 62 (5), pp. 1172 - 1177 (2022)

MPG.PuRe

87.

Journal Article

Öster, C.; Tekwani Movellan, K.; Goold, B.; Hendriks, K.; Lange, S.; Becker, S.; de Groot, B. L.; Kopec, W.; Andreas, L. B.; Lange, A.: Direct detection of bound ammonium ions in the selectivity filter of ion channels by solid-state NMR. Journal of the American Chemical Society 144 (9), pp. 4147 - 4157 (2022)

MPG.PuRe

88.

Journal Article

Kolar, M. H.; Nagy, G.; Kunkel, J.; Vaiana, S. M.; Bock, L. V.; Grubmüller, H.: Folding of VemP into translation-arresting secondary structure is driven by the ribosome exit tunnel. Nucleic Acids Research 50 (4), pp. 2258 - 2269 (2022)

MPG.PuRe

89.

Journal Article

Kim, M.; Ha, J.-H.; Choi, J.; Kim, B.-R.; Gapsys, V.; Lee, K. O.; Jee, J.-G.; Chakrabarti, K. S.; de Groot, B. L.; Griesinger, C. et al.; Ryu, K.-S.; Lee, D.: Repositioning food and drug administration-approved drugs for inhibiting Biliverdin IXβ reductase B as a novel thrombocytopenia therapeutic target. Journal of Medicinal Chemistry 65 (3), pp. 2548 - 2557 (2022)

MPG.PuRe

90.

Journal Article

Dieball, C.; Krapf, D.; Weiss, M.; Godec, A.: Scattering fingerprints of two-state dynamics. New Journal of Physics 24, 023004 (2022)

MPG.PuRe

91.

Journal Article

Zunke, C.; Bewerunge, J.; Platten, F.; Egelhaaf , S. U.; Godec, A.: First-passage statistics of colloids on fractals: Theory and experimental realization. Science Advances 8 (3), eabk0627 (2022)

MPG.PuRe

92.

Journal Article

Chakrabarti, K. S.; Olsson, S.; Pratihar, S.; Giller, K.; Overkamp, K.; Lee, K. O.; Gapsys, V.; Ryu, K.-S.; de Groot, B. L.; Noé, F. et al.; Becker, S.; Lee, D.; Weikl, T. R.; Griesinger, C.: A litmus test for classifying recognition mechanisms of transiently binding proteins. Nature Communications 13, 3792 (2022)

MPG.PuRe

93.

Journal Article

Hartich, D.; Godec, A.: Emergent memory and kinetic hysteresis in strongly driven networks. Physical Review X 11 (4), 041047 (2021)

MPG.PuRe

94.

Journal Article

Lapolla, A.; Godec, A.: BetheSF V2: 3-point propagator and additional external potentials. Computer Physics Communications 269, 108131 (2021)

MPG.PuRe

95.

Journal Article

Reinhardt, M.; Grubmüller, H.: Small-sample limit of the Bennett acceptance ratio method and the variationally derived intermediates. Physical Review E 104 (5), 054133 (2021)

MPG.PuRe

96.

Journal Article

Blom, K.; Godec, A.: Criticality in cell adhesion. Physical Review X 11 (3), 031067 (2021)

MPG.PuRe

97.

Journal Article

Lapolla, A.; Vossel, M.; Godec, A.: Time- and ensemble-average statistical mechanics of the Gaussian network model. Journal of Physics A 54 (35), 355601 (2021)

MPG.PuRe

98.

Journal Article

Nagy, G.; Grubmüller, H.: Implementation of a Bayesian secondary structure estimation method for the SESCA circular dichroism analysis package. Computer Physics Communications 266, 108022 (2021)

MPG.PuRe

99.

Journal Article

Schultze, S.; Grubmüller, H.: Time-lagged independent component analysis of random walks and protein dynamics. Journal of Chemical Theory and Computation 17 (9), pp. 5766 - 5776 (2021)

MPG.PuRe