Publications of H. Grubmüller

Kohnke, B.; Kutzner, C.; Beckmann, A.; Lube, G.; Kabadshow, I.; Dachsel, H.; Grubmüller, H.: A CUDA fast multipole method with highly efficient M2L farfield evaluationfield evaluation. The International Journal of High Performance Computing Applications 35 (1), pp. 97 - 117 (2021)

Bubnis, G.; Grubmüller, H.: Sequential water and headgroup merger: Membrane poration paths and energetics from MD simulations. Biophysical Journal 119 (12), pp. 2418 - 2430 (2020)

Kolar, M. H.; Bock, L. V.; Grubmüller, H.: Atomistic simulations of the human proteasome inhibited by a covalent ligand. arXiv, 2012.03387 (2020)

Kohnke, B.; Kutzner, C.; Grubmüller, H.: A GPU-accelerated fast multipole method for GROMACS: Performance and accuracy. Journal of Chemical Theory and Computation 16 (11), pp. 6938 - 6949 (2020)

Reinhardt, M.; Grubmüller, H.: Variationally derived intermediates for correlated free-energy estimates between intermediate states. Physical Review E 102 (4), 043312 (2020)

Igaev, M.; Grubmüller, H.: Microtubule instability driven by longitudinal and lateral strain propagation. PLoS Computational Biology 16 (9), e1008132 (2020)

Nagy, G.; Grubmueller, H.: How accurate is circular dichroism-based model validation? European Biophysics Journal 49 (6), pp. 497 - 510 (2020)

Reinhardt, M.; Grubmüller, H.: Determining free-energy differences through variationally derived intermediates. Journal of Chemical Theory and Computation 16 (6), pp. 3504 - 3512 (2020)

Dobrev, P.; Vemulapalli, S. P.; Nath, N.; Griesinger, C.; Grubmüller, H.: Probing the accuracy of explicit solvent constant pH molecular dynamics simulations for peptides. Journal of Chemical Theory and Computation 16 (4), pp. 2561 - 2569 (2020)

Warias, M.; Grubmüller, H.; Bock, L. V.: tRNA dissociation from EF-Tu after GTP hydrolysis: Primary steps and antibiotic inhibition. Biophysical Journal 118 (1), pp. 151 - 161 (2020)

Heinz, L. P.; Grubmüller, H.: Computing spatially resolved rotational hydration entropies from atomistic simulations. Journal of Chemical Theory and Computation 16 (1), pp. 108 - 118 (2020)

Peng, B. Z.; Bock, L. V.; Belardinelli, R.; Peske, F.; Grubmüller, H.; Rodnina, M. V.: Active role of elongation factor G in maintaining the mRNA reading frame during translation. Science Advances 5 (12), eaax8030 (2019)

Kutzner, C.; Páll, S.; Fechner, M.; Esztermann, A.; de Groot, B. L.; Grubmüller, H.: More bang for your buck: Improved use of GPU nodes for GROMACS 2018. Journal of Computational Chemistry 40 (27), pp. 2418 - 2431 (2019)

Bock, L. V.; Caliskan, N.; Korniy, N.; Peske, F.; Rodnina, M. V.; Grubmüller, H.: Thermodynamic control of −1 programmed ribosomal frameshifting. Nature Communications 10, 4598 (2019)

Nagy, G.; Igaev, M.; Hoffmann, S. V.; Jones, N. C.; Grubmüller, H.: SESCA: Predicting circular dichroism spectra from protein molecular structures. Journal of Chemical Theory and Computation 15 (9), pp. 5087 - 5102 (2019)

Rico, F.; Russek, A.; Gonzalez, L.; Grubmüller, H.; Scheuring, S.: Heterogeneous and rate-dependent streptavidin-biotin unbinding revealed by high-speed force spectroscopy and molecular dynamics simulations. Proceedings of the National Academy of Sciences of the United States of America 116 (14), pp. 6594 - 6601 (2019)

Rico, F.; Russek, A.; González, L.; Grubmüller, H.; Scheuring, S.: Heterogeneous and rate-dependent streptavidin–biotin unbinding revealed by high-speed force spectroscopy and atomistic simulations. Proceedings of the National Academy of Sciences of the United States of America 116 (14), pp. 6594 - 6601 (2019)

Igaev, M.; Kutzner, C.; Bock, L. V.; Vaiana, A. C.; Grubmüller, H.: Automated cryo-EM structure refinement using correlation-driven molecular dynamics. eLife 8, e43542 (2019)

Abraham, M. J.; Apostolov, R. P.; Barnoud, J.; Bauer, P.; Blau, C.; Bonvin, A. M. J. J.; Chavent, M.; Chodera, J. D.; Čondić-Jurkić, K.; Delemotte, L. et al.; Grubmüller, H.; Howard, R. J.; Jordan, E. J.; Lindal, E.; Ollila, O. H. S.; Selent, J.; Smith, D. G. A.; Stansfeld, P. J.; Tiemann, J. K. S.; Trellet, M.; Woods, C. J.; Zhmurov, A.: Sharing data from molecular simulations. Journal of Chemical Information and Modeling 59 (10), pp. 4093 - 4099 (2019)

Graen, T.; Klement, R.; Grupi, A.; Haas, E.; Grubmüller, H.: Transient secondary and tertiary structure formation kinetics in the intrinsically disordered state of α-Synuclein from atomistic simulations. ChemPhysChem 19 (19), pp. 2507 - 2511 (2018)