Publications of the Department (MPG.PuRe list)

Kaptan, S.; Assentoft, M.; Schneider, H. P.; Fenton, R. A.; Deitmer, J. W.; MacAulay, N.; de Groot, B. L.: H95 is a pH-dependent gate in Aquaporin 4. Structure 23 (12), pp. 2309 - 2318 (2015)

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)

Gapsys, V.; Narayanan, R. L.; Xiang, S.; de Groot, B. L.; Zweckstetter, M.: Improved validation of IDP ensembles by one-bond Cα-Hα scalar couplings. Journal of Biomolecular NMR 63 (3), pp. 299 - 307 (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)

Linser, R.; Salvi, N.; Briones, R.; Rovo, P.; de Groot, B. L.; Wagner, G.: The membrane anchor of the transcriptional activator SREBP is characterized by intrinsic conformational flexibility. Proceedings of the National Academy of Sciences of the United States of America 112 (40), pp. 12390 - 12395 (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)

Godec, A.; Metzler, R.: Signal focusing through active transport. Physical Review E 92 (1), 010701(R) (2015)

Krüsemann, H.; Godec, A.; Metzler, R.: Ageing first passage time density in continuous time random walks and quenched energy landscapes. Journal of Physics A: Mathematical and Theoretical 48 (28), 285001 (2015)

Andrini, O.; Keck, M.; Briones, R.; Lourdel, S.; Vargas-Poussou, R.; Teulon, J.: ClC-K chloride channels: Emerging pathophysiology of Bartter syndrome type 3. American Journal of Physiology-Renal Physiology 308 (12), pp. F1324 - F1334 (2015)

Godec, A.; Metzler, R.: Optimization and universality of Brownian search in a basic model of quenched heterogeneous media. Physical Review E 91 (5), 052134 (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)

Fischer, N.; Neumann, P.; Konevega, A. L.; Bock, L. V.; Ficner, R.; Rodnina, M. V.; Stark, H.: Structure of the E. coli ribosome–EF-Tu complex at <3 Å resolution by Cs-corrected cryo-EM. Nature 520 (7548), pp. 567 - 570 (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)

Gapsys, V.; Michielssens, S.; Seeliger, D.; de Groot, B. L.: Pmx: Automated protein structure and topology generation for alchemical perturbations. Journal of Computational Chemistry 36 (5), pp. 348 - 354 (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)

Machtens, J. P.; Kortzak, D.; Lansche, C.; Leinenweber, A.; Kilian, P.; Begemann, B.; Zachariae, U.; Ewers, D.; de Groot, B. L.; Briones, R. et al.; Fahlke, C.: Mechanisms of anion conduction by coupled glutamate transporters. Cell 160 (3), pp. 542 - 553 (2015)

Smith, C. A.; Ban, D.; Pratihar, S.; Giller, K.; Schwiegk, C.; de Groot, B. L.; Becker, S.; Griesinger, C.; Lee, D.: Population shuffling of protein conformations. Angewandte Chemie International Edition 54 (1), pp. 207 - 210 (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)

Gapsys, V.; Michielssens, S.; Peters, J. H.; de Groot, B.; Leonov, H.: Calculation of binding free energies. In: Molecular Modeling of Proteins, pp. 173 - 209 (Ed. Kukol, A.). Humana Pr.; Springer, New York, N.Y. (2015)

Páll, S.; Abraham, M. J.; Kutzner, C.; Hess, B.; Lindahl, E.: Tackling exascale software challenges in molecular dynamics simulations with GROMACS. In: Solving Software Challenges for Exascale: International Conference on Exascale Applications and Software, EASC 2014, Stockholm, Sweden, April 2-3, 2014, Revised Selected Papers, pp. 3 - 27 (Eds. Markidis, S.; Laure, E.). Springer, Cham (2015)