Publications of H. Grubmüller

Donnini, S.; Ullmann, T.; Groenhof, G.; Grubmüller, H.: Charge-neutral constant pH molecular dynamics simulations using a parsimonious proton buffer. Journal of Chemical Theory and Computation 12 (3), pp. 1040 - 1051 (2016)

Kumar, R.; Grubmüller, H.: Phi29 Connector-DNA interactions govern DNA crunching and rotation, supporting the check-valve model. Biophysical Journal 110 (2), pp. 455 - 469 (2016)

Graen, T.; Grubmüller, H.: NuSol: Numerical solver for the 3D stationary nuclear Schrödinger equation. Computer Physics Communications 198, pp. 169 - 178 (2016)

Rose, A. S.; Zachariae, U.; Grubmüller, H.; Hofmann, K. P.; Scheerer, P.; Hildebrand, W.: Role of structural dynamics at the receptor G protein interface for signal transduction. PLOS One 10 (11), e0143399 (2015)

Rauscher, S.; Gapsys, V.; Gajda, M. J.; Zweckstetter, M.; de Groot, B. L.; Grubmüller, H.: Structural ensembles of intrinsically disordered proteins depend strongly on force field: A comparison to experiment. Journal of Chemical Theory and Computation 11 (11), pp. 5513 - 5524 (2015)

Osadnik, H.; Schöpfel, M.; Heidrich, E.; Mehner, D.; Lilie, H.; Parthier, C.; Risselada, H. J.; Grubmüller, H.; Brüser, T.; Stubbs , M. T.: PspF-binding domain PspA1-144 and the PspA·F complex: New insights into the coiled-coil-dependent regulation of AAA+ proteins. Molecular Microbiology 98 (4), pp. 743 - 759 (2015)

Kutzner, C.; Páll, S.; Fechner, M.; Esztermann, A.; de Groot, B.; Grubmüller, H.: Best bang for your buck: GPU nodes for GROMACS biomolecular simulations. Journal of Computational Chemistry 36 (26), pp. 1990 - 2008 (2015)

Bock, L. V.; Blau, C.; Vaiana, A. C.; Grubmüller, H.: Dynamic contact network between ribosomal subunits enables rapid large-scale rotation during spontaneous translocation. Nucleic Acids Research 43 (14), pp. 6747 - 6760 (2015)

Kumar, R.; Grubmüller, H.: do_x3dna: A tool to analyze structural fluctuations of dsDNA or dsRNA from molecular dynamics simulations. Bioinformatics 31 (15), pp. 2583 - 2585 (2015)

Halder, K.; Dölker, N.; Van, Q.; Gregor, I.; Dickmanns, A.; Baade, I.; Kehlenbach, R. H.; Ficner, R.; Enderlein, J.; Grubmüller, H. et al.; Neumann, H.: MD simulations and FRET reveal an environment: Sensitive conformational plasticity of Importin-beta. Biophysical Journal 109 (2), pp. 277 - 286 (2015)

Kutzner, C.; Páll, S.; Fechner, M.; Esztermann, A.; De Groot, B.; Grubmueller, H.: Best bang for your buck: GPU nodes for GROMACS biomolecular simulations. arXiv, 1507.00898v1 (2015)

Michielssens, S.; de Groot, B. L.; Grubmüller, H.: Binding affinities controlled by shifting conformational equilibria: Opportunities and limitations. Biophysical Journal 108 (10), pp. 2585 - 2590 (2015)

Papadopoulos, T.; Schemm, R.; Grubmüller, H.; Brose, N.: Lipid binding defects and perturbed synaptogenic activity of a Collybistin R290H mutant that causes epilepsy and intellectual disability. Journal of Biological Chemistry 290 (13), pp. 8256 - 8270 (2015)

Taubert, J.; Hou, B.; Risselada, H. J.; Mehner, D.; Lünsdorf, H.; Grubmüller, H.; Brüser, T.: TatBC-independent TatA/Tat substrate interactions contribute to transport efficiency. PLOS One 10 (3), e0119761 (2015)

Milovanovic, D.; Honigmann, A.; Koike, S.; Göttfert, F.; Pahler, G.; Junius, M.; Müller, S.; Diederichsen, U.; Janshoff, A.; Grubmüller, H. et al.; Risselada, H. J.; Eggeling, C.; Hell, S. W.; van den Bogaart, G.; Jahn, R.: Hydrophobic mismatch sorts SNARE proteins into distinct membrane domains. Nature Communications 6, 5984 (2015)

Wiederschein, F.; Vöhringer-Martinez, E.; Beinsen, A.; Postberg, F.; Schmidt, J.; Srama, R.; Stolz, F.; Grubmüller, H.; Abel, B.: Charge separation and isolation in strong water droplet impacts. Physical Chemistry Chemical Physics 17 (10), pp. 6858 - 6864 (2015)

Graen, T.; Höfling, M.; Grubmüller, H.: AMBER-DYES: Characterization of charge fluctuations and force field parameterization of fluorescent dyes for molecular dynamics simulations. Journal of Chemical Theory and Computation 10 (12), pp. 5505 - 5512 (2014)

Risselada, H. J.; Smirnova, Y.; Grubmüller, H.: Free energy landscape of rim-pore expansion in membrane fusion. Biophysical Journal 107 (10), pp. 2287 - 2295 (2014)

Vöhringer-Martinez, E.; Link, O.; Lugovoy, E.; Siefermann, K. R.; Wiederschein, F.; Grubmüller, H.; Abel, B.: Hydrogen bond dynamics of superheated water and methanol by ultrafast IR-pump and EUV-photoelectron probe spectroscopy. Physical Chemistry Chemical Physics 16 (36), pp. 19365 - 19375 (2014)

Rose, A. S.; Elgeti, M.; Zachariae, U.; Grubmüller, H.; Hofmann, K. P.; Scheerer, P.; Hildebrand, P. W.: Position of transmembrane Helix 6 determines receptor G protein coupling specificity. Journal of the American Chemical Society 136 (32), pp. 11244 - 11247 (2014)