Publications of H. Grubmüller

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)

Kutzner, C.; Czub, J.; Grubmüller, H.: Keep it flexible: Driving macromolecular rotary motions in atomistic simulations with GROMACS. Journal of Chemical Theory and Computation 7 (5), pp. 1381 - 1393 (2011)

Risselada, H. J.; Kutzner, C.; Grubmüller, H.: Caught in the act: Visualization of SNARE-mediated fusion events in molecular detail. Chembiochem 12 (7), pp. 1049 - 1055 (2011)

Kappel, C.; Grubmüller, H.: Velocity-dependent mechanical unfolding of bacteriorhodopsin is governed by a dynamic interaction network. Biophysical Journal 100 (4), pp. 1109 - 1119 (2011)

van den Bogaart, G.; Meyenberg, K.; Risselada, H. J.; Amin, H.; Willig, K.; Hubrich, B. E.; Dier, M.; Hell, S. W.; Grubmüller, H.; Diederichsen, U. et al.; Jahn, R.: Membrane protein sequestering by ionic protein–lipid interactions. Nature 479 (7374), doi:10.1038/nature10545, pp. 552 - 555 (2011)

Hub, J. S.; Aponte-Santamaria, C.; Grubmüller, H.; de Groot, B. L.: Voltage-regulated water flux through aquaporin channels in silico. Biophysical Journal 99 (12), pp. L97 - L99 (2010)

Forwood, J. K.; Lange, A.; Zachariae, U.; Marfori, M.; Preast, C.; Grubmüller, H.; Stewart, M.; Corbett, A. H.; Kobe, B.: Quantitative structural analysis of importin-β flexibility: Paradigm for solenoid protein structures. Structure 18 (9), pp. 1171 - 1183 (2010)

Kappel, C.; Zachariae, U.; Dölker, N.; Grubmüller, H.: An unusual hydrophobic core confers extreme flexibility to HEAT repeat proteins. Biophysical Journal 99 (5), pp. 1596 - 1603 (2010)

Bock, L. V.; Hutchings, B.; Grubmueller, H.; Woodbury, D. J.: Chemomechanical regulation of SNARE proteins studied with molecular dynamics simulations. Biophysical Journal 99 (4), pp. 1221 - 1230 (2010)