Publications of H. Grubmüller

Monecke, T.; Haselbach, D.; Voß, D.; Russek, A.; Neumann, P.; Thomson, E.; Hurt, E.; Zachariae, U.; Stark, H.; Grubmüller, H. et al.; Dickmanns, A.; Ficner, R.: Structural basis for cooperativity of CRM1 export complex formation. Proceedings of the National Academy of Sciences of the United States of America 110 (3), pp. 960 - 965 (2013)

Hoefling, M.; Grubmüller, H.: In silico FRET from simulated dye dynamics. Computer physics communications 184 (3), pp. 841 - 852 (2013)

Honigmann, A.; van den Bogaart, G.; Iraheta, E.; Risselada, H. J.; Milovanovic, D.; Müller, V.; Müller, S.; Diederichsen, U.; Fasshauer, D.; Grubmüller, H. et al.; Hell, S. W.; Eggeling, C.; Kühnel, K.; Jahn, R.: Phosphatidylinositol 4,5-bisphosphate clusters act as molecular beacons for vesicle recruitment. Nature Structural and Molecular Biology 20, pp. 679 - 686 (2013)

Beissner, M.; Dutertre, S.; Schemm, R.; Danker, T.; Sporning, A.; Grubmüller, H.; Nicke, A.: Efficient binding of 4/7 α-conotoxins to nicotinic α4β2 receptors is prevented by Arg185 and Pro195 in the α4 subunit. Molecular Pharmacology 82 (4), pp. 711 - 718 (2012)

Sieben, C.; Kappel, C.; Zhu, R.; Wozniak, A.; Rankl, C.; Hinterdorfer, P.; Grubmüller, H.; Herrmann, A.: Influenza virus binds its host cell using multiple dynamic interactions. Proceedings of the National Academy of Sciences of the United States of America 106 (34), pp. 13626 - 13631 (2012)

Risselada, H. J.; Marelli, G.; Fuhrmans, M.; Smirnova, Y. G.; Grubmüller, H.; Marrink, S. J.; Müller , M.: Line-tension controlled mechanism for influenza fusion. PLoS One 7 (6), e38302 (2012)

Hensen, U.; Meyer, T.; Haas, J.; Rex, R.; Vriend, G.; Grubmüller, H.: Exploring protein dynamics space: The dynasome as the missing link between protein structure and function. PLoS One 7 (5), e33931 (2012)

Risselada, H. J.; Grubmuller, H.: How SNARE molecules mediate membrane fusion: Recent insights from molecular simulations. Current Opinion in Structural Biology 22 (2), pp. 187 - 196 (2012)

Buelens, F. P.; Grubmüller, H.: Linear-scaling soft-core scheme for alchemical free energy calculations. Journal of Computational Chemistry 33 (1), pp. 25 - 33 (2012)

Inhester, L.; Burmeister, C.; Groenhof, G.; Grubmuller, H.: Auger spectrum of a water molecule after single and double core ionization. Journal of Chemical Physics 136 (14), 144304 (2012)

Kappel, C.; Doelker, N.; Kumar , R.; Grubmüller, H.: Universal relaxation governs the nonequilibrium elasticity of biomolecules. Physical Review Letters 109 (11), 118304 (2012)

Seeliger, D.; Soeroes, S.; Klingberg, R.; Schwarzer, D.; Grubmüller, H.; Fischle, W.: Quantitative assessment of protein interaction with methyl-lysine analogues by hybrid computational and experimental approaches. ACS Chemical Biology 7 (1), pp. 150 - 154 (2012)

Ban, D.; Funk, M.; Gulich, R.; Egger, D.; Sabo, T. M.; Walter, K. F. A.; Fenwick, R. B.; Giller, K.; Pichierri, F.; de Groot, B. L. et al.; Lange, O. F.; Grubmüller, H.; Salvatella, X.; Wolf, M.; Loidl, A.; Kree, R.; Becker, S.; Lakomek, N. A.; Lee, D.; Lunkenheimer, P.; Griesinger, C.: Kinetics of conformational sampling in ubiquitin. Angewandte Chemie-International Edition 50 (48), pp. 11437 - 11440 (2011)

Seeliger, D.; Buelens, F. P.; Götte, M.; de Groot, B. L.; Grubmüller, H.: Towards computional specificity screening of DNA-binding proteins. Nucleic Acids Research 39 (19), pp. 8281 - 8290 (2011)

Kutzner, C.; Grubmüller, H.; de Groot, B. L.; Zachariae, U.: Computational Electrophysiology: The molecular dynamics of ion channel Permeation and selectivity in atomistic detail. Biophysical Journal 101 (4), pp. 809 - 817 (2011)

de Jong, D. H.; Schaefer, L. V.; de Vries, A. H.; Marrink, S. J.; Berendsen, H. J. C.; Grubmüller, H.: Determining equilibrium constants for dimerization reactions from molecular dynamics simulations. Journal of Computational Chemistry 32 (9), pp. 1919 - 1928 (2011)

Donnini, S.; Tegeler, F.; Groenhof, G.; Grubmüller, H.: Constant pH molecular dynamics in explicit solvent with lambda-dynamics. Journal of Chemical Theory and Computation 7 (6), pp. 1962 - 1978 (2011)

van den Bogaart, G.; Thutupalli, S.; Risselada, H. J.; Meyenberg, K.; Holt, M.; Riedel, D.; Diederichsen, U.; Herminghaus, S.; Grubmüller, H.; Jahn, R.: Synaptotagmin-1 may be a distance regulator acting upstream of SNARE nucleation. Nature Structural and Molecular Biology 18 (7), pp. 805 - 812 (2011)

Höfling, M.; Lima, N.; Haenni, D.; Seidel, C. A. M.; Schuler, B.; Grubmüller, H.: Structural heterogeneity and quantitative FRET efficiency distributions of polyprolines through a hybrid atomistic simulation and Monte Carlo approach. PLoS One 6 (5), e19791 (2011)

Czub, J.; Grubmüller, H.: Torsional elasticity and energetics of F-1-ATPase. Proceedings of the National Academy of Sciences of the United States of America 108 (18), pp. 7408 - 7413 (2011)