Publications of the Department (MPG.PuRe list)

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)

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)

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)

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

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)

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, pp. 5385 - 5394 (2022)

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)

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)

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*, a. S.: Intersubunit Coupling Enables Fast CO₂-Fixation by Reductive Carboxylases. ACS Central Science 8 (8), pp. 1091 - 1101 (2022)

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)

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)

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

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)

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)

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)

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)

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)

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

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)

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)

Blom, K.; Godec, A.: Global Speed Limit for Finite-Time Dynamical Phase Transition in Nonequilibrium Relaxation. (2022)

Dieball, C.; Godec, A.: Direct Route to Thermodynamic Uncertainty Relations. (2022)

Dieball, C.; Godec, A.: Feynman-Kac theory of time-integrated functionals: Itô versus functional calculus. (2022)