Publications (MPG.PuRe)

398.

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)

MPG.PuRe

399.

Journal Article

Graeter, F.; Grubmueller, H.: Fluctuations of primary ubiquitin folding intermediates in a force clamp. Journal of Structural Biology 157 (3), pp. 557 - 569 (2007)

MPG.PuRe

400.

Journal Article

Maver, U.; Godec, A.; Bele, M.; Planinsek, O.; Gaberscek, M.; Srcic, S.; Jamnik, J.: Novel hybrid silica xerogels for stabilization and controlled release of drug. International Journal of Pharmaceutics 330 (1-2), pp. 164 - 174 (2007)

MPG.PuRe

401.

Journal Article

Reinhard, F.; Grubmueller, H.: Estimation of absolute solvent and solvation shell entropies via permutation reduction. Journal of Chemical Physics 126 (1), 014102 (2007)

MPG.PuRe

402.

Journal Article

Boggio-Pasqua, M.; Groenhof, G.; Schaefer, L.; Grubmueller, H.; Robb, M. A.: Ultrafast deactivation channel for thymine dimerization. Journal of American Chemical Society 129 (36), pp. 10996 - 10997 (2007)

MPG.PuRe

403.

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)

MPG.PuRe

404.

Journal Article

Schaefer, L.; Groenhof, G.; Klingen, A. R.; Ullmann, G. M.; Boggio-Pasqua, M.; Robb, M. A.; Grubmueller, H.: Photoswitching of the fluorescent protein asFP595: Mechanism, proton pathways, and absorption spectra. Angewandte Chemie-International Edition 46 (4), pp. 530 - 536 (2007)

MPG.PuRe

405.

Journal Article

Schäfer, L.; Müller, E. M.; Gaub, H. E.; Grubmüller, H.: Elastic properties of photoswitchable azobenzene polymers from molecular dynamics simulations. Angewandte Chemie International Edition 46 (13), pp. 2232 - 2237 (2007)

MPG.PuRe

406.

Journal Article

Stumpe, M.; Grubmueller, H.: Aqueous urea solutions: Structure, energetics, and urea aggregation. Journal of Physical Chemistry B 111 (22), pp. 6220 - 6228 (2007)

MPG.PuRe

407.

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)

MPG.PuRe

408.

Journal Article

Lange, O.; Grubmueller, H.: Can principal components yield a dimension reduced description of protein dynamics on long time scales? Journal of Physical Chemistry B 110 (45), pp. 22842 - 22852 (2006)

MPG.PuRe

409.

Journal Article

Lange, O.; Schaefer, L.; Grubmueller, H.: Flooding in GROMACS: Accelerated barrier crossings in molecular dynamics. Journal of Computational Chemistry 27, pp. 1693 - 1702 (2006)

MPG.PuRe

410.

Journal Article

Graeter, F.; de Groot, B. L.; Jiang, H.; Grubmueller, H.: Ligand-release pathways in the pheromone-binding protein of Bombyx mori. Structure 14 (10), pp. 1567 - 1576 (2006)

MPG.PuRe

411.

Journal Article

Graeter, F.; Xu, W.; Leal, W.; Grubmueller, H.: Pheromone discrimination by the pheromone-binding protein of Bombyx mori. Structure 14 (10), pp. 1577 - 1586 (2006)

MPG.PuRe

412.

Journal Article

Zachariae, U.; Grubmueller, H.: A highly strained nuclear conformation of the exportin Cse1p revealed by molecular dynamics simulations. Structure 14 (9), pp. 1469 - 1478 (2006)

MPG.PuRe

413.

Journal Article

Donnini, S.; Groenhof, G.; Wierenga, R. K.; Juffer, A. H.: The planar conformation of a strained proline ring: A QM/MM study. Proteins 64 (3), pp. 700 - 710 (2006)

MPG.PuRe

414.

Journal Article

Hub, J. S.; de Groot, B. L.: Does CO2 permeate through Aquaporin-1? Biophysical Journal 91 (3), pp. 842 - 848 (2006)

MPG.PuRe

415.

Journal Article

Detmers, F. J. M.; de Groot, B. L.; Mueller, E. M.; Hinton, A.; Konings, I. B. M.; Sze, M.; Flitsch, S. L.; Grubmueller, H.; Deen, P. M. T.: Quaternary Ammonium Compounds as Water Channel Blockers. Journal of Biological Chemistry 281 (20), pp. 14207 - 14214 (2006)

MPG.PuRe

416.

Journal Article

Rigden, D. J.; Liilejohn, J. E.; Joshi, H.; de Groot, B. L.; Jedrzejas, M. J.: Alternate structural conformations of Streptococcus pneumoniae hyaluronan lyase: Insights into enzyme flexibility and underlying molecular mechanism of action. Journal of Molecular Biology 358 (4), pp. 1165 - 1178 (2006)

MPG.PuRe

417.

Journal Article

Rigden, D. J.; Littlejohn, J. E.; Joshi, H.; de Groot, B. L.; Jedrzejas, M. J.: Alternate Structural Conformations of Streptococcus pneumoniae Hyaluronan Lyase: Insights into Enzyme Flexibility and Underlying Molecular Mechanism of Action. Journal of Molecular Biology 358 (4), pp. 1165 - 1178 (2006)

MPG.PuRe

418.

Journal Article

Stock, G.; Wachtveitl, J.; Grubmueller, H.: Nonequilibrium dynamics in biomolecules. Chemical Physics 323 (1), p. 1 - 1 (2006)

MPG.PuRe

419.

Journal Article

de Groot, B. L.; Boeckmann, R. A.; Grubmueller, H.: Proteindynamik-Simulationen. Molekulare Nanomaschinen unter der Lupe. Physik in unserer Zeit 37, pp. 73 - 79 (2006)

MPG.PuRe

420.

Journal Article

Lange, O.; Grubmueller, H.: Generalized correlation for biomolecular dynamics. Proteins: Structure, Function and Bioinformatics 62 (4), pp. 1053 - 1061 (2006)

MPG.PuRe

421.

Journal Article

Lange, O.; Grubmueller, H.: Collective Langevin dynamics of conformational motions in proteins. Journal of Chemical Physics 124 (21), 214903 (2006)

MPG.PuRe

422.

Journal Article

Saparov, S. M.; Pfeifer, J. R.; Al-Momani, L.; Portella, G.; de Groot, B. L.; Koert, U.; Pohl, P.: Mobility of a One-Dimensional Confined File of Water Molecules as a Function of File Length. Physical Review Letters 96, 148101 (2006)

MPG.PuRe

423.

Journal Article

Seeliger, D.; de Groot, B. L.: Prediction of protein flexibility from geometrical constraints. Bio Tech Interantional 18, pp. 20 - 22 (2006)

MPG.PuRe

424.

Journal Article

Soerensen, J. B.; Wiederhold, K.; Mueller, E. M.; Milosevic, I.; Nagy, G.; de Groot, B. L.; Grubmueller, H.; Fasshauer, D.: Sequential N-to C-terminal SNARE complex assembly drives priming and fusion of secretory vesicles. EMBO Journal 25, pp. 955 - 966 (2006)

MPG.PuRe

425.

Journal Article

Zachariae, U.; Grubmüller, H.: Prediction of a RanGTP-induced conformational switch in the exportin CAS/Cse1p by molecular dynamics simulations. MPIbpc News 5, pp. 1 - 6 (2006)

MPG.PuRe

426.

Journal Article

Nagy, G.; Milosevic, I.; Fasshauer, D.; Mueller, E. M.; de Groot, B. L.; Lang, T.; Wilson, M. C.; Soerensen, J. B.: Alternative splicing of SNAP-25 regulates secretion through nonconservative substitutions in the SNARE domain. Molecular Biology of the Cell 16 (12), pp. 5675 - 5685 (2005)

MPG.PuRe

427.

Journal Article

Schroeder, G.; Alexiev, U.; Grubmueller, H.: Simulation of fluorescence anisotropy experiments: Probing protein dynamics. Biophysical Journal 89 (6), pp. 3757 - 3770 (2005)

MPG.PuRe

428.

Journal Article

Wozniak, A. K.; Nottrott, S.; Kuehn-Hoelsken, E.; Schroeder, G.; Grubmueller, H.; Luehrmann, R.; Seidel, C.; Oesterhelt, F.: Detecting protein-induced folding of the U4 snRNA kink-turn by single-molecule multiparameter FRET measurements. RNA 11 (10), pp. 1545 - 1554 (2005)

MPG.PuRe

429.

Journal Article

Andresen, M.; Wahl, M. C.; Stiel, A. C.; Graeter, F.; Schaefer, L.; Trowitzsch, S.; Weber, G.; Eggeling, C.; Grubmueller, H.; Hell, S. W. et al.; Jakobs, S.: Structure and mechanism of the reversible photoswitch of a fluorescent protein. Proceedings of the National Academy of Sciences of the United States of America 102 (37), pp. 13070 - 13074 (2005)

MPG.PuRe

430.

Journal Article

Heise, H.; Luca, S.; de Groot, B. L.; Grubmueller, H.; Baldus, M.: Probing conformational disorder in neurotensin by two-dimensional solid-state NMR and comparison to molecular dynamics simulations. Biophysical Journal 89 (3), pp. 2113 - 2120 (2005)

MPG.PuRe

431.

Journal Article

Kukulski, W.; Schenk, A. D.; Johanson, U.; Braun, T.; de Groot, B. L.; Fotiadis, D.; Kjellbom, P.; Engel, A.: The 5 angstrom structure of heterologously expressed plant aquaporin SoPIP2;1. Journal of Molecular Biology 350 (4), pp. 611 - 616 (2005)

MPG.PuRe

432.

Journal Article

Schenk, A. D.; Werten, P. J. L.; Scheuring, S.; de Groot, B. L.; Müller, S. A.; Stahlberg, H.; Philippsen, A.; Engel, A.: The 4.5 Å structure of human AQP2. Journal of Molecular Biology 350 (2), pp. 278 - 289 (2005)

MPG.PuRe

433.

Journal Article

de Groot, B. L.; Grubmueller, H.: The dynamics and energetics of water permeation and proton exclusion in aquaporins. Current Opinion in Structural Biology 15 (2), pp. 176 - 183 (2005)

MPG.PuRe

434.

Journal Article

Graeter, F.; Shen, J. H.; Jiang, H.; Gautel, M.; Grubmueller, H.: Mechanically induced titin kinase activation studied by force-probe molecular dynamics simulations. Biophysical Journal 88 (2), pp. 790 - 804 (2005)

MPG.PuRe

435.

Journal Article

Andresen, M.; Wahl, M. C.; Stiel, A. C.; Graeter, F.; Schaefer, L.; Trowitzsch, S.; Weber, G.; Eggeling, C.; Grubmueller, H.; Hell, S. W. et al.; Jakobs, S.: Insight into the structure and mechanism of the reversible photoswitch of a fl uorescent protein. MPIBPC News 11 (12), pp. 1 - 4 (2005)

MPG.PuRe

436.

Journal Article

Lange, O.; Grubmueller, H.; de Groot, B. L.: Molecular dynamics simulations of protein G challenge NMR-derived correlated backbone motions. Angewandte Chemie-International Edition 44 (22), pp. 3394 - 3399 (2005)

MPG.PuRe

437.

Journal Article

Jeney, S.; Stelzer, E. H. K.; Grubmueller, H.; Florin, E. L.: Mechanical properties of single motor molecules studied by three-dimensional thermal force probing in optical tweezers. ChemPhysChem 5 (8), pp. 1150 - 1158 (2004)

MPG.PuRe

438.

Journal Article

Poehlmann, T.; Boeckmann, R. A.; Grubmueller, H.; Uchanska-Ziegler, B.; Ziegler, A.; Alexiev, U.: Differential peptide dynamics is linked to major histocompatibility complex polymorphism. Journal of Biological Chemistry 279 (27), pp. 28197 - 28201 (2004)

MPG.PuRe

439.

Journal Article

de Meijere, A.; Schill, H.; Kozhushkov, S. I.; Walsh, R.; Mueller, E. M.; Grubmueller, H.: Cyclopropylidenes, bicyclopropylidenes, and vinylcarbenes - some modes of formation and preparative applications. Russian Chemical Bulletin 53 (5), pp. 947 - 959 (2004)

MPG.PuRe

440.

Journal Article

Schroeder, G.; Grubmueller, H.: FRETsg: Biomolecular structure model building from multiple FRET experiments. Computer Physics Communications 158 (3), pp. 150 - 157 (2004)

MPG.PuRe

441.

Journal Article

Boeckmann, R. A.; Grubmueller, H.: Multistep binding of divalent cations to phospholipid bilayers: A molecular dynamics study. Angewandte Chemie-International Edition 43 (8), pp. 1021 - 1024 (2004)

MPG.PuRe

442.

Journal Article

de Groot, B. L.; Grubmueller, H.: Aquaporine: Die perfekten Wasserfilter der Zelle. Biospektrum 10 (4), pp. 384 - 386 (2004)

MPG.PuRe

443.

Journal Article

Margittai, M.; Widengren, J.; Schweinberger, E.; Schroeder, G.; Felekyan, S.; Haustein, E.; Koenig, M.; Fasshauer, D.; Grubmueller, H.; Jahn, R. et al.; Seidel, C.: Single-molecule fluorescence resonance energy transfer reveals a dynamic equilibrium between closed and open conformations of syntaxin 1. Proceedings of the National Academy of Sciences of the United States of America 100 (26), pp. 15516 - 15521 (2003)

MPG.PuRe

444.

Journal Article

Schröder, G.; Grubmueller, H.: Maximum likelihood trajectories from single molecule fluorescence resonance energy transfer experiments. Journal of Chemical Physics 119 (18), pp. 9920 - 9924 (2003)

MPG.PuRe

445.

Journal Article

de Groot, B. L.; Frigato, T.; Helms, V.; Grubmueller, H.: The mechanism of proton exclusion in the aquaporin-1 water channel. Journal of Molecular Biology 333 (2), pp. 279 - 293 (2003)

MPG.PuRe

446.

Journal Article

Böckmann, R. A.; Grubmueller, H.: Conformational dynamics of the F-1-ATPase beta-subunit: A molecular dynamics study. Biophysical Journal 85 (3), pp. 1482 - 1491 (2003)

MPG.PuRe

447.

Journal Article

Böckmann, R. A.; Hac, A. E.; Heimburg, T.; Grubmueller, H.: Effect of sodium chloride on a lipid bilayer. Biophysical Journal 85 (3), pp. 1647 - 1655 (2003)

MPG.PuRe

448.

Journal Article

Grubmueller, H.: What happens if the room at the bottom runs out? A close look at small water pores. Proceedings of the National Academy of Sciences of the United States of America 100 (13), pp. 7421 - 7422 (2003)

MPG.PuRe

449.

Journal Article

Knecht, V.; Grubmueller, H.: Mechanical coupling via the membrane fusion SNARE protein syntaxin 1A: A molecular dynamics study. Biophysical Journal 84 (3), pp. 1527 - 1547 (2003)

MPG.PuRe

450.

Journal Article

de Groot, B. L.; Engel, A.; Grubmueller, H.: The structure of the aquaporin-1 water channel: A comparison between cryo-electron microscopy and X-ray crystallography. Journal of Molecular Biology 325 (3), pp. 485 - 493 (2003)

MPG.PuRe

451.

Journal Article

Werten, P. J. L.; Remigy, H. W.; de Groot, B. L.; Fotiadis, D.; Philippsen, A.; Stahlberg, H.; Grubmueller, H.; Engel, A.: Progress in the analysis of membrane protein structure and function. FEBS Letters 529 (1), pp. 65 - 72 (2002)

MPG.PuRe

452.

Journal Article

Mello, L. V.; de Groot, B. L.; Li, S. L.; Jedrzejas, M. J.: Structure and flexibility of Streptococcus agalactiae hyaluronate lyase complex with its substrate - Insights into the mechanism of processive degradation of hyaluronan. Journal of Biological Chemistry 277 (39), pp. 36678 - 36688 (2002)

MPG.PuRe

453.

Journal Article

Jedrzejas, M. J.; Mello, L. V.; de Groot, B. L.; Li, S. L.: Mechanism of hyaluronan degradation by Streptococcus pneumoniae hyaluronate lyase - Structures of complexes with the substrate. Journal of Biological Chemistry 277 (31), pp. 28287 - 28297 (2002)

MPG.PuRe

454.

Journal Article

Fujiyoshi, Y.; Mitsuoka, K.; de Groot, B. L.; Philippsen, A.; Grubmueller, H.; Agre, P.; Engel, A.: Structure and function of water channels. Current Opinion in Structural Biology 12 (4), pp. 509 - 515 (2002)

MPG.PuRe

455.

Journal Article

Jahn, R.; Grubmueller, H.: Membrane fusion. Current Opinion in Cell Biology 14 (4), pp. 488 - 495 (2002)

MPG.PuRe

456.

Journal Article

de Groot, B. L.; Tieleman, D. P.; Pohl, P.; Grubmueller, H.: Water permeation through gramicidin A: Desformylation and the double helix: A molecular dynamics study. Biophysical Journal 82 (6), pp. 2934 - 2942 (2002)

MPG.PuRe

457.

Journal Article

Rief, M.; Grubmueller, H.: Force spectroscopy of single biomolecules. ChemPhysChem 3 (3), pp. 255 - 261 (2002)

MPG.PuRe

458.

Journal Article

Böckmann, R. A.; Grubmueller, H.: Nanoseconds molecular dynamics simulation of primary mechanical energy transfer steps in F-1-ATP synthase. Nature Structural Biology 9 (3), pp. 198 - 202 (2002)

MPG.PuRe

459.

Journal Article

Mueller, E. M.; de Meijere, A.; Grubmueller, H.: Predicting unimolecular chemical reactions: Chemical flooding. Journal of Chemical Physics 116 (3), pp. 897 - 905 (2002)

MPG.PuRe

460.

Journal Article

de Groot, B. L.; Grubmueller, H.: Aquaporine - Wasserfilter der Zelle. Bioforum 6, pp. 387 - 389 (2002)

MPG.PuRe

461.

Journal Article

de Groot, B. L.; Grubmueller, H.: Proteine als Filter reinsten Wassers. Max Planck Forschung 1, pp. 8 - 9 (2002)

MPG.PuRe

462.

Journal Article

Grubmueller, H.: Mechanik molekularer "Maschinen'' am Beispiel des Aquaporins und der F1-ATPase. Jahrbuch der Max-Planck-Gesellschaft, pp. 121 - 125 (2002)

MPG.PuRe

463.

Journal Article

de Groot, B. L.; Daura, X.; Mark, A. E.; Grubmueller, H.: Essential dynamics of reversible peptide folding: Memory-free conformational dynamics governed by internal hydrogen bonds. Journal of Molecular Biology 309 (1), pp. 299 - 313 (2001)

MPG.PuRe

464.

Journal Article

de Groot, B. L.; Engel, A.; Grubmueller, H.: A refined structure of human Aquaporin 1. FEBS Letters 504 (3), pp. 206 - 211 (2001)

MPG.PuRe

465.

Journal Article

de Groot, B. L.; Grubmueller, H.: Water permeation across biological membranes: Mechanism and dynamics of Aquaporin-1 and GlpF. Science 294, pp. 2353 - 2357 (2001)

MPG.PuRe

466.

Journal Article

Heymann, B.; Grubmueller, H.: Molecular dynamics force probe simulations of antibody/antigen unbinding: Entropic control and non-additivity of unbinding forces. Biophysical Journal 81 (3), pp. 1295 - 1313 (2001)

MPG.PuRe

467.

Journal Article

Rief, M.; Grubmueller, H.: Kraftspektroskopie von einzelnen Biomolekülen. Physikalische Blätter 2, pp. 55 - 61 (2001)

MPG.PuRe

468.

Journal Article

Heymann, J. B.; Pfeiffer, M.; Hildebrandt, V.; Kaback, H. R.; Fotiadis, D.; de Groot, B. L.; Engel, A.; Oesterhelt, D.; Müller, D. J.: Conformations of the rhodopsin third cytoplasmic loop grafted onto bacteriorhodopsin. Structure with Folding and Design 8 (6), pp. 643 - 653 (2000)

MPG.PuRe

469.

Journal Article

de Groot, B. L.; Heymann, B.; Engel, A.; Mitsuoka, K.; Fujiyoshi, Y.; Grubmueller, H.: The fold of human Aquaporin 1. Journal of Molecular Biology 300, pp. 987 - 994 (2000)

MPG.PuRe

470.

Journal Article

Heymann, B.; Grubmueller, H.: Dynamic force spectroscopy of molecular adhesion bonds. Physical Review Letters 84, pp. 6126 - 6129 (2000)

MPG.PuRe

471.

Journal Article

Ossig, R.; Schmitt, H. D.; de Groot, B. L.; Riedel, D.; Keraenen, S.; Ronne, H.; Grubmueller, H.; Jahn, R.: Exocytosis requires asymmetry in the central layer of the SNARE complex. EMBO Journal 19, pp. 6000 - 6010 (2000)

MPG.PuRe

472.

Journal Article

Schulze, B.; Grubmueller, H.; Evanseck, J. D.: Functional significance of hierarchical tiers in carbonmonoxy myoglobin: Conformational substates and transitions studied by conformational flooding simulations. Journal of the American Chemical Society 122, pp. 8700 - 8711 (2000)

MPG.PuRe

473.

Journal Article

Stahlberg, H.; Braun, T.; de Groot, B. L.; Philippsen, A.; Borgnia, M. J.; Agre, P.; Kuehlbrandt, W.; Engel, A.: The 6.9Å Structure of GlpF: A Basis for Homology Modeling of the Glycerol Channel from Escherichia coli. Journal of Structural Biology 132, pp. 133 - 141 (2000)

MPG.PuRe

474.

Journal Article

de Groot, B. L.; Vriend, G.; Berendsen, H. J. C.: Conformational changes in the chaperonin GroEL: New insights into the allosteric mechanism. Journal of Molecular Biology 286 (4), pp. 1241 - 1249 (1999)

MPG.PuRe

475.

Journal Article

Grubmüller, H.; Heymann, B.: Proteindynamik von Ligand/Rezeptor-Bindungen. MPIbpc News 1, pp. 1 - 4 (1999)

MPG.PuRe

476.

Journal Article

Heymann, B.; Grubmueller, H.: AN02/DNP-hapten unbinding forces studied by molecular dynamics atomic force microscopy simulations. Chemical Physics Letters 303, pp. 1 - 9 (1999)

MPG.PuRe

477.

Journal Article

Heymann, B.; Grubmueller, H.: ’Chair-boat‘ transitions and side groups affect the stiffness of polysaccharides. Chemical Physics Letters 305, pp. 202 - 208 (1999)

MPG.PuRe

478.

Journal Article

Heymann, B.; Grubmüller, H.: Elastic properties of poly(ethylene-glycol) studied by molecular dynamics stretching simulations. Chemical Physics Letters 307, pp. 425 - 432 (1999)

MPG.PuRe

479.

Journal Article

van Aalten, D. M. F.; de Groot, B. L.; Berendsen, H. J. C.; Findlay, J. B. C.; Amadei, A.: A comparison of techniques for calculating protein essential dynamics. Journal of Computational Chemistry 18 (2), pp. 169 - 181 (1998)

MPG.PuRe

480.

Journal Article

Grubmüller, H.; Tavan, P.: Multiple time step algorithms for molecular dynamics simulations of proteins: How good are they? Journal of computational chemistry 19 (13), pp. 1534 - 1552 (1998)

MPG.PuRe

481.

Journal Article

Eichinger, M.; Grubmüller, H.; Heller, H.; Tavan, P.: FAMUSAMM: An algorithm for rapid evaluation of electrostatic interactions in molecular dynamics simulations. Journal of Computational Chemistry 18 (14), pp. 1729 - 1749 (1997)

MPG.PuRe

482.

Journal Article

Grubmüller, H.; Heymann, B.; Tavan, P.: Simulation eines molekularen Erkennungsvorgangs. Spektrum der Wissenschaft 1997 (3), pp. 14 - 16 (1997)

MPG.PuRe

483.

Journal Article

Grubmüller, H.; Heymann, B.; Tavan, P.: Ligand binding: Molecular mechanics calculation of the streptavidin-biotin rupture force. Science (5251), pp. 997 - 999 (1996)

MPG.PuRe

484.

Journal Article

Grubmüller, H.: Predicting slow structural transitions in macromolecular systems: Conformational flooding. Physical Review E 52 (3), pp. 2893 - 2906 (1995)

MPG.PuRe

485.

Journal Article

Grubmüller, H.; Tavan, P.: Molecular dynamics of conformational substates for a simplified protein model. Journal of Chemical Physics 101 (6), pp. 5047 - 5057 (1994)

MPG.PuRe

486.

Journal Article

Grubmüller, H.; Döhring, K.; Tavan, P.; Nonella, M.; Oesterhelt, D.: BR at work: a computeranimation for the 13-14-cis-model of the photochemical cycle of bacteriorhodopsin. Journal of molecular graphics 11 (4), p. 258 (1993)

MPG.PuRe

487.

Journal Article

Grubmüller, H.; Heller, H.; Windemuth, A.; Schulten, K.: Generalized Verlet algorithm for efficient molecular dynamics simulations with long-range interactions. Molecular Simulation 6 (1-3), pp. 121 - 142 (1991)

MPG.PuRe

488.

Journal Article

Heller, H.; Grubmüller, H.; Schulten, K.: Molecular dynamics simulation on a parallel computer. Molecular simulation 5 (3-4), pp. 133 - 165 (1990)

MPG.PuRe

489.

Journal Article

Tavan, P.; Grubmüller, H.; Kühnel, H.: Self-organization of associative memory and pattern classification: recurrent signal processing on topological feature maps. Biological cybernetics 64 (2), pp. 95 - 105 (1990)

MPG.PuRe

490.

Journal Article

Grubmüller, H.; Heller, H.; Schulten, K.: Eine CRAY für "jedermann". mc Die Microcomputer-Zeitschrift (11), pp. 48 - 65 (1988)

MPG.PuRe

Book (3)

491.

Book

Eichinger, M.; Heller, H.; Grubmueller, H.: EGO - An efficient molecular dynamics program and its application to protein dynamics simulations. World Scientific, Singapore (1999)

MPG.PuRe

492.

Book

Moffat, M.; Changeux, J. P.; Crothers, D. M.; Grubmueller, H.; Nienhaus, G. U.; Palma, M. U.; Parak, F. G.; Schulten, K.; Warshel, A.: How does complexity lead to apparently simple function? Dahlem University Press, Berlin (1999)

MPG.PuRe

493.

Book

Eichinger, M.; Heymann, B.; Heller, H.; Grubmueller, H.; Tavan, P.: Conformational dynamics simulations of proteins. Springer, Berlin (1998)

MPG.PuRe

Book Chapter (19)

494.

Book Chapter

von Ardenne, B.; Grubmüller, H.: Single Particle Imaging with FEL Using Photon Correlations. In: Nanoscale Photonic Imaging, pp. 435 - 455 (Eds. Salditt, T.; Egner, A.; Luke, D. R.). Springer, Cham (2020)

MPG.PuRe

495.

Book Chapter

Kohnke, B.; Ullmann, R. T.; Beckman, A.; Kabadshow, I.; Haensel, D.; Morgenstern, L.; Dobrev, P.; Groenhof, G.; Kutzner, C.; Hess, B. et al.; Dachsel, H.; Grubmüller, H.: GROMEX: A scalable and versatile fast multipole method for biomolecular simulation. In: Software for Exascale Computing - SPPEXA 2016-2019, pp. 517 - 543 (Eds. Bungartz, H.-J.; Reiz, S.; Uekermann, B.; Neumann, P.; Nagel, W. E.). Springer, Cham (2020)

MPG.PuRe