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Journal Article (200)

  1. 21.
    Journal Article
    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 pKa calculations. Journal of Chemical Theory and Computation 13 (1), pp. 147 - 160 (2017)
  2. 22.
    Journal Article
    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), pp. 71 - 73 (2017)
  3. 23.
    Journal Article
    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), pp. 16620 - 16631 (2016)
  4. 24.
    Journal Article
    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), pp. 80 - 85 (2016)
  5. 25.
    Journal Article
    Bubnis, G.; Risselada, H. J.; Grubmüller, H.: Exploiting lipid permutation symmetry to compute membrane remodeling free energies. Physical Review Letters 117 (18), 188102 (2016)
  6. 26.
    Journal Article
    Bubnis, G.; Risselada, H. J.; Grubmüller, H.: Exploiting lipid permutation symmetry to compute membrane remodeling free energies. Physical Review Letters 117 (18) (2016)
  7. 27.
    Journal Article
    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), pp. 1668 - 1678 (2016)
  8. 28.
    Journal Article
    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 (2016)
  9. 29.
    Journal Article
    Walczak, M.; Grubmüller, H.: BASDet: Bayesian approach(es) for structure determination from single molecule X-ray diffration images. Computer Physics Communications 201, pp. 159 - 166 (2016)
  10. 30.
    Journal Article
    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)
  11. 31.
    Journal Article
    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)
  12. 32.
    Journal Article
    Graen, T.; Grubmüller, H.: NuSol: Numerical solver for the 3D stationary nuclear Schrödinger equation. Computer Physics Communications 198, pp. 169 - 178 (2016)
  13. 33.
    Journal Article
    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) (2015)
  14. 34.
    Journal Article
    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)
  15. 35.
    Journal Article
    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)
  16. 36.
    Journal Article
    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)
  17. 37.
    Journal Article
    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)
  18. 38.
    Journal Article
    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)
  19. 39.
    Journal Article
    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) (2015)
  20. 40.
    Journal Article
    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 (2015)
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