Publications of the Department (MPG.PuRe list)

Journal Article (19)

1.
Journal Article
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)
2.
Journal Article
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)
3.
Journal Article
Godec, A.; Chechkin, A. V.; Barkai, E.; Kantz, H.; Metzler, R.: Localisation and universal fluctuations in ultraslow diffusion processes. Journal of Physics A: Mathematical and Theoretical 47 (49), 492002 (2014)
4.
Journal Article
Köpfer, D.; Song, C.; Gruene, T.; Sheldrick, G. M.; Zachariae, U.; de Groot, B. L.: Ion permeation in K+ channels occurs by direct Coulomb knock-on. Science 345 (6207), pp. 352 - 355 (2014)
5.
Journal Article
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)
6.
Journal Article
Godec, A.; Bauer, M.; Metzler, R.: Collective dynamics effect transient subdiffusion of inert tracers in flexible gel networks. New Journal of Physics 16, 092002 (2014)
7.
Journal Article
Michielssens, S.; Peters, J. H.; Ban, D.; Pratihar, S.; Seeliger, D.; Sharma, M.; Giller, K.; Sabo, T. M.; Becker, S.; Lee, D. et al.; Griesinger, C.; de Groot, B. L.: A designed conformational shift to control protein binding specificity. Angewandte Chemie International Edition 53 (39), pp. 10367 - 10371 (2014)
8.
Journal Article
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)
9.
Journal Article
Walczak, M.; Grubmüller, H.: Bayesian orientation estimate and structure information from sparse single-molecule x-ray diffraction images. Physical Review E 90 (2), 022714 (2014)
10.
Journal Article
Risselada, H. J.; Bubnis, G.; Grubmüller, H.: Expansion of the fusion stalk and its implication for biological membrane fusion. Proceedings of the National Academy of Sciences of the United States of America 111 (30), pp. 11043 - 11048 (2014)
11.
Journal Article
Wolf, M. G.; Grubmüller, H.; Groenhof, G.: Anomalous surface diffusion of protons on lipid membranes. Biophysical Journal 107 (1), pp. 76 - 87 (2014)
12.
Journal Article
Czub, J.; Grubmüller, H.: Rotation triggers nucleotide-independent conformational transition of the empty beta subunit of F-1-ATPase. The Journal of the American Chemical Society 136 (10), pp. 6960 - 6968 (2014)
13.
Journal Article
Krüsemann, H.; Godec, A.; Metzler, R.: First-passage statistics for aging diffusion in systems with annealed and quenched disorder. Physical Review E 89 (4), 040101(R) (2014)
14.
Journal Article
Wolf, M. G.; Groenhof, G.: Explicit proton transfer in classical molecular dynamics simulations. Journal of Computational Chemistry 35 (8), pp. 657 - 671 (2014)
15.
Journal Article
Kumar, R.; Grubmüller, H.: Elastic properties and heterogeneous stiffness of the Phi29 motor connector channel. Biophysical Journal 106 (6), pp. 1338 - 1348 (2014)
16.
Journal Article
Matthes, D.; Daebel, V.; Meyenberg, K.; Riedel, D.; Heim, G.; Diederichsen, U.; Lange, A.; De Groot, B. L.: Spontaneous aggregation of the insulin-derived steric zipper peptide VEALYL results in different aggregation forms with common features. Journal of Molecular Biology 426 (2), pp. 362 - 376 (2014)
17.
Journal Article
Bauer, M.; Godec, A.; Metzler, R.: Diffusion of finite-size particles in two-dimensional channels with random wall configurations. Physical Chemistry Chemical Physics 16 (13), pp. 6118 - 6128 (2014)
18.
Journal Article
Hub, J. S.; de Groot, B. L.; Grubmüller, H.; Groenhof, G.: Quantifying artifacts in Ewald simulations of inhomogeneous systems with a net charge. Journal of Chemical Theory and Computation 10 (1), pp. 381 - 390 (2014)
19.
Journal Article
Hub, J. S.; Wolf, M. G.; Caleman, C.; Maaren, P. J.; Groenhof, G.; van der Spoel, D.: Thermodynamics of hydronium and hydroxide surface solvation. Chemical Science 5 (5), pp. 1745 - 1749 (2014)

Book Chapter (1)

20.
Book Chapter
Kutzner, C.; Apostolov, R.; Hess, B.; Grubmüller, H.: Scaling of the GROMACS 4.6 molecular dynamics code on SuperMUC. In: Parallel Computing: Accelerating Computational Science and Engineering (CSE), pp. 722 - 730 (Eds. Bader, M.; Bode, A.; Bungartz, H. J.). IOS Press, Amsterdam (2014)
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