Suchergebnisse

Dobrev, P.; Donnini, S.; Groenhof, G.; Grubmüller, H.: Accurate three states model for amino acids with two chemically coupled titrating sites in explicit solvent atomistic constant pH simulations and pK_a calculations. Journal of Chemical Theory and Computation 13 (1), S. 147 - 160 (2017)

Huang, J.; Rauscher, S.; Nawrocki, G.; Ran, T.; Feig, M.; de Groot, B. L.; Grubmüller, H.; MacKerell, A. D.: CHARMM36m: An improved force field for folded and intrinsically disordered proteins. Nature Methods 14 (1), S. 71 - 73 (2017)

Graen, T.; Inhester, L.; Clemens, M.; Grubmüller, H.; Groenhof, G.: The low barrier hydrogen bond in the photoactive yellow protein: A vacuum artifact absent in the crystal and solution. Journal of the American Chemical Society 138 (51), S. 16620 - 16631 (2016)

Fischer, N.; Neumann, P.; Bock, l. V.; Maracci, C.; Wang, Z.; Paleskava, A.; Konevega, A. L.; Schröder, G. F.; Grubmüller, H.; Ficner, R. et al.; Rodnina, M. V.; Stark, H.: The pathway to GTPase activation of elongation factor SelB on the ribosome. Nature 540 (7631), S. 80 - 85 (2016)

Bubnis, G.; Risselada, H. J.; Grubmüller, H.: Exploiting lipid permutation symmetry to compute membrane remodeling free energies. Physical Review Letters 117 (18), 188102 (2016)

Bubnis, G.; Risselada, H. J.; Grubmüller, H.: Exploiting lipid permutation symmetry to compute membrane remodeling free energies. Physical Review Letters 117 (18), 188102 (2016)

Voß, B.; Seifert, R.; Kaupp, U. B.; Grubmüller, H.: A quantitative model for cAMP binding to the binding domain of MloK1. Biophysical Journal 111 (8), S. 1668 - 1678 (2016)

Arenz, S.; Bock, L. V.; Graf, M.; Innis, C. A.; Beckmann, R.; Grubmüller, H.; Wilson, D. N.; Vaiana, A. C.: A combined cryo-EM and molecular dynamics approach reveals the mechanism of ErmBL-mediated translation arrest. Nature Communications 7, 12026 (2016)

Walczak, M.; Grubmüller, H.: BASDet: Bayesian approach(es) for structure determination from single molecule X-ray diffration images. Computer Physics Communications 201, S. 159 - 166 (2016)

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), S. 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), S. 455 - 469 (2016)

Graen, T.; Grubmüller, H.: NuSol: Numerical solver for the 3D stationary nuclear Schrödinger equation. Computer Physics Communications 198, S. 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), S. 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), S. 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), S. 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), S. 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), S. 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), S. 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)