Search results

Journal Article (197)

1. MPG.PuRe

   DOI

   publisher-version
   Journal Article

   Kutzner, C.; Páll, S.; Fechner, M.; Esztermann, A.; de Groot, B. L.; Grubmüller, H.: More bang for your buck: Improved use of GPU nodes for GROMACS 2018. Journal of Computational Chemistry 40 (27), pp. 2418 - 2431 (2019)
2. MPG.PuRe

   DOI

   publisher-version

   supplementary-material

   supplementary-material

   supplementary-material
   Journal Article

   Bock, L. V.; Caliskan, N.; Korniy, N.; Peske, F.; Rodnina, M. V.; Grubmüller, H.: Thermodynamic control of −1 programmed ribosomal frameshifting. Nature Communications 10 (2019)
3. MPG.PuRe

   DOI

   pre-print
   Journal Article

   Abraham, M. J.; Apostolov, R. P.; Barnoud, J.; Bauer, P.; Blau, C.; Bonvin, A. M. J. J.; Chavent, M.; Chodera, J. D.; Čondić-Jurkić, K.; Delemotte, L. et al.; Grubmüller, H.; Howard, R. J.; Jordan, E. J.; Lindal, E.; Ollila, O. H. S.; Selent, J.; Smith, D. G. A.; Stansfeld, P. J.; Tiemann, J. K. S.; Trellet, M.; Woods, C. J.; Zhmurov, A.: Sharing data from molecular simulations. Journal of Chemical Information and Modeling (2019)
4. MPG.PuRe

   DOI

   publisher-version
   Journal Article

   Rico, F.; Russek, A.; Gonzalez, L.; Grubmüller, H.; Scheuring, S.: Heterogeneous and rate-dependent streptavidin-biotin unbinding revealed by high-speed force spectroscopy and molecular dynamics simulations. Proceedings of the National Academy of Sciences of the United States of America 116 (14) (2019)
5. MPG.PuRe

   DOI

   publisher-version

   supplementary-material
   Journal Article

   Igaev, M.; Kutzner, C.; Bock, L. V.; Vaiana, A. C.; Grubmüller, H.: Automated cryo-EM structure refinement using correlation-driven molecular dynamics. eLife 8 (2019)
6. MPG.PuRe

   DOI

   supplementary-material
   Journal Article

   Nagy, G.; Hoffmann, S. V.; Jones, N. C.; Grubmüller, H.: SESCA: Predicting the circular dichroism spectra of proteins from molecular structure. Journal of Chemical Theory and Computation 15 (9), pp. 5087 - 5102 (2019)
7. MPG.PuRe

   DOI

   publisher-version

   supplementary-material
   Journal Article

   Graen, T.; Klement, R.; Grupi, A.; Haas, E.; Grubmüller, H.: Transient secondary and tertiary structure formation kinetics in the intrinsically disordered state of α-Synuclein from atomistic simulations. ChemPhysChem 19 (19), pp. 2507 - 2511 (2018)
8. MPG.PuRe

   DOI

   publisher-version
   Journal Article

   Bassereau, P.; Jin, R.; Baumgart, T.; Deserno, M.; Dimova, R.; Frolov, V. A.; Bashkirov, P. V.; Grubmüller, H.; Jahn, R.; Risselada, H. J. et al.; Johannes, L.; Kozlov, M. M.; Lipowsky, R.; Pucadyil, T. J.; Zeno, W. F.; Stachowiak, J. C.; Stamou, D.; Breuer, A.; Lauritsen, L.; Simon, C.; Sykes, C.; Voth, G. A.; Weikl, T. R.: The 2018 biomembrane curvature and remodeling roadmap. Journal of Physics D: Applied Physics 51 (34), 343001 (2018)
9. MPG.PuRe

   DOI

   publisher-version
   Journal Article

   von Ardenne, B.; Mechelke, M.; Grubmüller, H.: Structure determination from single molecule X-ray scattering with three photons per image. Nature Communications 9 (2018)
10. MPG.PuRe

    DOI

    publisher-version

    supplementary-material
    Journal Article

    Rydzewski, J.; Jakubowski, R.; Nowak, W.; Grubmüller, H.: Kinetics of huperzine A dissociation from acetylcholinesterase via multiple unbinding pathways. Journal of Chemical Theory and Computation 14 (6), pp. 2843 - 2851 (2018)
11. MPG.PuRe

    DOI

    publisher-version
    Journal Article

    Igaev, M.; Grubmüller, H.: Microtubule assembly governed by tubulin allosteric gain in flexibility and lattice induced fit. eLife 7 (2018)
12. MPG.PuRe

    DOI

    publisher-version
    Journal Article

    Bock, L. V.; Kolar, M. H.; Grubmüller, H.: Molecular simulations of the ribosome and associated translation factors. Current Opinion in Structural Biology 49, pp. 27 - 35 (2018)
13. MPG.PuRe

    pre-print
    Journal Article

    Bock, L. V.; Kolář, M. H.; Grubmüller, H.: Molecular simulations of the ribosome and associated translation factors. arXiv (2017)
14. MPG.PuRe

    DOI

    publisher-version

    supplementary-material
    Journal Article

    Huter, P.; Arenz, S.; Bock, L. V.; Graf, M.; Frister, J. O.; Heuer, A.; Peil, L.; Starosta, A. L.; Wohlgemuth, I.; Peske, F. et al.; Nováček, J.; Berninghausen, O.; Grubmüller, H.; Tenson, T.; Beckmann, R.; Rodnina, M. V.; Vaiana, A. C.; Wilson, D. N.: Structural basis for polyproline-mediated ribosome stalling and rescue by the translation elongation factor EF-P. Molecular Cell 68 (3), pp. 515 - 527 (2017)
15. MPG.PuRe

    DOI

    publisher-version

    supplementary-material
    Journal Article

    Yin, Z.; Inhester, L.; Thekku Veedu, S.; Quevedo, W.; Pietzsch, A.; Wernet, P.; Groenhof, G.; Föhlisch, A.; Grubmüller, H.; Techert, S.: Cationic and anionic impact on the electronic structure of liquid water. Journal of Physical Chemistry Letters 8 (16), pp. 3759 - 3764 (2017)
16. MPG.PuRe

    DOI

    publisher-version

    supplementary-material
    Journal Article

    Gajewski, J.; Buelens, F. P.; Serdjukow, S.; Janßen, M.; Cortina, N.; Grubmüller, H.; Grininger, M.: Engineering fatty acid synthases for directed polyketide production. Nature Chemical Biology 13 (4), pp. 363 - 365 (2017)
17. MPG.PuRe

    DOI

    publisher-version

    supplementary-material
    Journal Article

    Czub, J.; Wieczór, M.; Prokopowicz, B.; Grubmüller, H.: Mechanochemical energy transduction during the main rotary step in the synthesis cycle of F₁-ATPase. Journal of the American Chemical Society 139 (11), pp. 4025 - 4034 (2017)
18. MPG.PuRe

    DOI

    publisher-version

    supplementary-material
    Journal Article

    Dobrev, P.; Donnini, S.; Groenhof, G.; Grubmüller, H.: Accurate three states model for amino acids with two chemically coupled titrating sites in explicit solvent atomistic constant pH simulations and pK_a calculations. Journal of Chemical Theory and Computation 13 (1), pp. 147 - 160 (2017)
19. MPG.PuRe

    DOI

    publisher-version

    supplementary-material
    Journal Article

    Huang, J.; Rauscher, S.; Nawrocki, G.; Ran, T.; Feig, M.; de Groot, B. L.; Grubmüller, H.; MacKerell, A. D.: CHARMM36m: An improved force field for folded and intrinsically disordered proteins. Nature Methods 14 (1), pp. 71 - 73 (2017)
20. MPG.PuRe

    DOI

    publisher-version

    supplementary-material
    Journal Article

    Graen, T.; Inhester, L.; Clemens, M.; Grubmüller, H.; Groenhof, G.: The low barrier hydrogen bond in the photoactive yellow protein: A vacuum artifact absent in the crystal and solution. Journal of the American Chemical Society 138 (51), pp. 16620 - 16631 (2016)