Publications of H. Grubmüller

Padányi, R.; Farkas, B.; Tordai, H.; Kiss, B.; Grubmüller, H.; Soya, N.; Lukács, G.; Kellermayer, M.; Hegedus, T.: Nanomechanics combined with HDX reveals allosteric drug binding sites of CFTR NBD1. Comput. Struct. Biotec. J. 20, pp. 2587 - 2599 (2022)

Volkhardt, A.; Grubmüller, H.: Estimating ruggedness of free-energy landscapes of small globular proteins from principal component analysis of molecular dynamics trajectories. Physical Review E 105, 044404 (2022)

Kutzner, C.; Kniep, C.; Cherian, A.; Nordstrom, L.; Grubmüller, H.; de Groot, B. L.; Gapsys, V.: GROMACS in the cloud: A global supercomputer to speed up alchemical drug design. Journal of Chemical Infomation and Modeling 62 (7), pp. 1691 - 1711 (2022)

Bock, L. V.; Grubmüller, H.: Effects of cryo-EM cooling on structural ensembles. Nature Communications 13, 1709 (2022)

Kolar, M. H.; Nagy, G.; Kunkel, J.; Vaiana, S. M.; Bock, L. V.; Grubmüller, H.: Folding of VemP into translation-arresting secondary structure is driven by the ribosome exit tunnel. Nucleic Acids Research 50 (4), pp. 2258 - 2269 (2022)

Reinhardt, M.; Grubmüller, H.: Small-sample limit of the Bennett acceptance ratio method and the variationally derived intermediates. Physical Review E 104 (5), 054133 (2021)

Nagy, G.; Grubmüller, H.: Implementation of a Bayesian secondary structure estimation method for the SESCA circular dichroism analysis package. Computer Physics Communications 266, 108022 (2021)

Schultze, S.; Grubmüller, H.: Time-lagged independent component analysis of random walks and protein dynamics. Journal of Chemical Theory and Computation 17 (9), pp. 5766 - 5776 (2021)

Heinz, L. P.; Grubmüller, H.: Spatially resolved free-energy contributions of native fold and molten-globule-like Crambin. Biophysical Journal 120, pp. 3470 - 3482 (2021)

Beckert, B.; Leroy, E. C.; Sothiselvam, S.; Bock, L. V.; Svetlov, M. S.; Graf, M.; Arenz, S.; Abdelshahid, M.; Seip, B.; Grubmüller, H. et al.; Mankin, A. S.; Innis, C. A.; Vàzquez-Laslop, N.; Wilson, D. N.: Structural and mechanistic basis for translation inhibition by macrolide and ketolide antibiotics. Nature Communications 12, 4466 (2021)

Reinhardt, M.; Grubmüller, H.: GROMACS implementation of free energy calculations with non-pairwise variationally derived intermediates. Computer Physics Communications 264, 107931 (2021)

Witkowska, A.; Heinz, L. P.; Grubmüller, H.; Jahn, R.: Tight docking of membranes before fusion represents a novel, metastable state with unique properties. Nature Communications 12, 3606 (2021)

Hett, T.; Zbik, T.; Mukherjee, S.; Matsuoka, H.; Bönigk, W.; Klose, D.; Rouillon, C.; Brenner, N.; Peuker, S.; Klement, R. et al.; Steinhoff, H.-J.; Grubmüller, H.; Seifert, R.; Schiemann, O.; Kaupp, U. B.: Spatiotemporal resolution of conformational changes in biomolecules by combining pulsed electron–electron double resonance spectroscopy with microsecond freeze-hyperquenching. Journal of the American Chemical Society 143 (18), pp. 6981 - 6989 (2021)

Jahnke, K.; Grubmüller, H.; Igaev, M.; Göpfrich, K.: Choice of fluorophore affects dynamic DNA nanostructures. Nucleic Acids Research 49 (7), pp. 4186 - 4195 (2021)

Heinz, L. P.; Grubmüller, H.: Per|Mut: Spatially resolved hydration entropies from atomistic simulations. Journal of Chemical Theory and Computation 17 (4), pp. 2090 - 2098 (2021)

Buelens, F. P.; Leonov, H.; de Groot, B. L.; Grubmüller, H.: ATP-magnesium coordination: Protein structure-based force field evaluation and corrections. Journal of Chemical Theory and Computation 17 (3), pp. 1922 - 1930 (2021)

Risselada, H. J.; Grubmüller, H.: How proteins open fusion pores: insights from molecular simulations. European Biophysics Journal 50 (2), pp. 279 - 293 (2021)

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)