Publikationen von H. Grubmüller

DeMirci, H.; Rao, Y.; Stoffel, G. M.; Vögeli, B.; Schell, K.; Gomez , A.; Batyuk, A.; Gati, C.; Sierra, R. G.; Hunter, M. S. et al.; Dao, E. H.; Ciftci, H. I.; Hayes, B.; Poitevin, F.; Li, P.-N.; Kaur, M.; Tono, K.; Saez, D. A.; Deutsch, S.; Yoshikuni, Y.; Grubmüller, H.; Erb, T. J.; Vöhringer-Martinez, E.; Wakatsuki, S.: Inter-subunit coupling enables fast CO2-fixation by reductive carboxylases. ACS Central Science, In Press (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), S. 1691 - 1711 (2022)

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)

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), S. 6981 - 6989 (2021)

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

Heinz, L. P.; Grubmüller, H.: Per|Mut: Spatially resolved hydration entropies from atomistic simulations. Journal of Chemical Theory and Computation, In Press (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), S. 1922 - 1930 (2021)

Risselada, H. J.; Grubmüller, H.: How proteins open fusion pores: insights from molecular simulations. European Biophysics Journal 50 (2), S. 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), S. 97 - 117 (2021)

Bubnis, G.; Grubmüller, H.: Sequential water and headgroup merger: Membrane poration paths and energetics from MD simulations. Biophysical Journal 119 (12), S. 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), S. 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), S. 497 - 510 (2020)

Reinhardt, M.; Grubmüller, H.: Determining free-energy differences through variationally derived intermediates. Journal of Chemical Theory and Computation 16 (6), S. 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), S. 2561 - 2569 (2020)