Publikationen von H. Grubmüller
Alle Typen
Zeitschriftenartikel (220)
1.
Zeitschriftenartikel
Inter-subunit coupling enables fast CO2-fixation by reductive carboxylases. ACS Central Science, In Press (2022)
2.
Zeitschriftenartikel
62 (7), S. 1691 - 1711 (2022)
GROMACS in the cloud: A global supercomputer to speed up alchemical drug design. Journal of Chemical Infomation and Modeling 3.
Zeitschriftenartikel
266, 108022 (2021)
Implementation of a Bayesian secondary structure estimation method for the SESCA circular dichroism analysis package. Computer Physics Communications 4.
Zeitschriftenartikel
12, 4466 (2021)
Structural and mechanistic basis for translation inhibition by macrolide and ketolide antibiotics. Nature Communications 5.
Zeitschriftenartikel
264, 107931 (2021)
GROMACS implementation of free energy calculations with non-pairwise variationally derived intermediates. Computer Physics Communications 6.
Zeitschriftenartikel
12, 3606 (2021)
Tight docking of membranes before fusion represents a novel, metastable state with unique properties. Nature Communications 7.
Zeitschriftenartikel
143 (18), S. 6981 - 6989 (2021)
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 8.
Zeitschriftenartikel
49 (7), S. 4186 - 4195 (2021)
Choice of fluorophore affects dynamic DNA nanostructures. Nucleic Acids Research 9.
Zeitschriftenartikel
Per|Mut: Spatially resolved hydration entropies from atomistic simulations. Journal of Chemical Theory and Computation, In Press (2021)
10.
Zeitschriftenartikel
17 (3), S. 1922 - 1930 (2021)
ATP-magnesium coordination: Protein structure-based force field evaluation and corrections. Journal of Chemical Theory and Computation 11.
Zeitschriftenartikel
50 (2), S. 279 - 293 (2021)
How proteins open fusion pores: insights from molecular simulations. European Biophysics Journal 12.
Zeitschriftenartikel
35 (1), S. 97 - 117 (2021)
A CUDA fast multipole method with highly efficient M2L farfield evaluationfield evaluation. The International Journal of High Performance Computing Applications 13.
Zeitschriftenartikel
119 (12), S. 2418 - 2430 (2020)
Sequential water and headgroup merger: Membrane poration paths and energetics from MD simulations. Biophysical Journal 14.
Zeitschriftenartikel
Atomistic simulations of the human proteasome inhibited by a covalent ligand. arXiv, 2012.03387 (2020)
15.
Zeitschriftenartikel
16 (11), S. 6938 - 6949 (2020)
A GPU-accelerated fast multipole method for GROMACS: Performance and accuracy. Journal of Chemical Theory and Computation 16.
Zeitschriftenartikel
102 (4), 043312 (2020)
Variationally derived intermediates for correlated free-energy estimates between intermediate states. Physical Review E 17.
Zeitschriftenartikel
16 (9), e1008132 (2020)
Microtubule instability driven by longitudinal and lateral strain propagation. PLoS Computational Biology 18.
Zeitschriftenartikel
49 (6), S. 497 - 510 (2020)
How accurate is circular dichroism-based model validation? European Biophysics Journal 19.
Zeitschriftenartikel
16 (6), S. 3504 - 3512 (2020)
Determining free-energy differences through variationally derived intermediates. Journal of Chemical Theory and Computation 20.
Zeitschriftenartikel
16 (4), S. 2561 - 2569 (2020)
Probing the accuracy of explicit solvent constant pH molecular dynamics simulations for peptides. Journal of Chemical Theory and Computation