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Journal Article (135)

  1. Journal Article
    Benedix, A.; Becker, C. M.; de Groot, B. L.; Caflisch, A.; Boeckmann, R. A.: Predicting free energy changes using structural ensembles. Nature Methods 6 (1), pp. 3 - 4 (2009)
  2. Journal Article
    Fischer, G.; Kosinska-Eriksson, U.; Aponte-Santamaria, C. A.; Palmgren, M.; Geijer, M.; Hedfalk, K.; Hohmann, S.; de Groot, B. L.; Neutze, R.; Lindkvist-Petersson, K.: Crystal structure of a yeast aquaporin at 1.15 angstrom reveals a novel gating mechanism. PLoS Biology 7 (6) (2009)
  3. Journal Article
    Lakomek, N. A.; Lange, O.; Walter, K.; Fares, C.; Egger, D.; Lunkenheimer, P.; Meiler, J.; Grubmueller, H.; Becker, S.; de Groot, B. L. et al.; Griesinger, C.: Residual dipolar couplings as a tool to study molecular recognition of ubiquitin. Biochemical Society Transactions 36 (6), pp. 1433 - 1437 (2008)
  4. Journal Article
    Kubitzki, M. B.; de Groot, B. L.: The atomistic mechanism of conformational transition in adenylate kinase: a TEE-REX molecular dynamics study. Structure 16 (8), pp. 1175 - 1182 (2008)
  5. Journal Article
    Lakomek, N. A.; Walter, K.; Fares, C.; Lange, O.; de Groot, B. L.; Grubmueller, H.; Brueschweiler, R.; Munk, A.; Becker, S.; Meiler, J. et al.; Griesinger, C.: Self-consistent residual dipolar coupling based model-free analysis for the robust determination of nanosecond to microsecond protein dynamics. Journal of Biomolecular NMR 41 (3), pp. 139 - 155 (2008)
  6. Journal Article
    Lange, O.F.; Lakomek, N. A.; Fares, C.; Schroeder, G. F.; Walter, K.; Becker, S.; Meiler, J.; Grubmueller, H.; Griesinger, C.; de Groot, B. L.: Recognition dynamics up to microseconds revealed from an RDC-derived ubiquitin ensemble in solution. Science 320 (5882), pp. 1471 - 1475 (2008)
  7. Journal Article
    Zachariae, U.; Schneider, R.; Velisetty, P.; Lange, A.; Seeliger, D.; Wacker, S.; Karimi-Nejad, J.; Vriend, G.; Becker, S.; Pongs, O. et al.; Baldus, M.; de Groot, B. L.: The molecular mechanism of toxin-induced conformational changes in a potassium channel: relation to C-type inactivation. Structure 16 (5), pp. 747 - 754 (2008)
  8. Journal Article
    Hartmann, C.; Chami, M.; Zachariae, U.; de Groot, B. L.; Engel, A.; Gruetter, M. G.: Vacuolar protein sorting: two different functional states of the AAA-ATPase Vps4p. Journal of Molecular Biology 377 (2), pp. 352 - 363 (2008)
  9. Journal Article
    Hub, J.; de Groot, B. L.: Mechanism of selectivity in aquaporins and aquaglyceroporins. Proceedings of the National Acadamy of Sciences of the United States of America 105 (4), pp. 1198 - 1203 (2008)
  10. Journal Article
    Boeckmann, R. A.; de Groot, B. L.; Kakorin, S.; Neumann, E.; Grubmueller, H.: Kinetics, statistics, and energetics of lipid membrane electroporation studied by molecular dynamics simulations. Biophysical Journal 95, pp. 1837 - 1850 (2008)
  11. Journal Article
    Mueller, E. M.; Hub, J.; Grubmueller, H.; de Groot, B. L.: Is TEA an inhibitor for human Aquaporin-1? Pfluegers Archiv 456 (4), pp. 663 - 669 (2008)
  12. Journal Article
    Portella, G.; Hub, J.; Vesper, M. D.; de Groot, B. L.: Not only enthalpy: large entropy contribution to ion permeation barriers in single-file channels. Biophysical Journal 95, pp. 2275 - 2282 (2008)
  13. Journal Article
    Seeliger, D.; Haas, J.; de Groot, B. L.: Geometry-based sampling of conformational transitions in proteins. Structure 15 (11), pp. 1482 - 1492 (2007)
  14. Journal Article
    Hub, J. S.; Salditt, T.; Rheinstaedter, M. C.; de Groot, B. L.: Short-range order and collective dynamics of DMPC bilayers: a comparison between molecular dynamics simulations, X-ray, and neutron scattering experiments. Biophysical Journal 93 (9), pp. 3156 - 3168 (2007)
  15. Journal Article
    Vermeer, L. S.; de Groot, B. L.; Reat, V.; Milon, A.; Czaplicki, J.: Acyl chain order parameter profiles in phospholipid bilayers: computation from molecular dynamics simulations and comparison with 2H NMR experiments. European Biophysical Journal 36 (8), pp. 919 - 931 (2007)
  16. Journal Article
    Seeliger, D.; de Groot, B. L.: Atomic contacts in protein structures. A detailed analysis of atomic radii, packing, and overlaps. Proteins-Structure Function and Bioinformatics 68 (3), pp. 595 - 601 (2007)
  17. Journal Article
    Portella, G.; Pohl, P.; de Groot, B. L.: Invariance of single-file water mobility in gramicidin-like peptidic pores as function of pore length. Biophysical Journal 92 (11), pp. 3930 - 3937 (2007)
  18. Journal Article
    Kubitzki, M. B.; de Groot, B. L.: Molecular dynamics simulations using temperature-enhanced essential dynamics replica exchange. Biophysical Journal 92, pp. 4262 - 4270 (2007)
  19. Journal Article
    Kutzner, C.; van der Spoel, D.; Fechner, M.; Lindahl, E.; Schmitt, U. W.; de Groot, B. L.; Grubmueller, H.: Speeding up parallel GROMACS on high-latency networks. Journal of Computational Chemistry 28 (12), pp. 2075 - 2084 (2007)
  20. Journal Article
    Takamori, S.; Holt, M.; Stenius, K.; Lemke, E.; Groenborg, M.; Riedel, D.; Urlaub, H.; Schenck, S.; Bruegger, B.; Ringler, P. et al.; Mueller, S.; Rammner, B.; Graeter, F.; Hub, J. S.; de Groot, B. L.; Mieskes, G.; Moriyama, Y.; Klingauf, J.; Grubmueller, H.; Heuser, J.; Wieland, F.; Jahn, R.: Molecular anatomy of a trafficking organelle. Cell 127 (4), pp. 831 - 846 (2006)
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