Publications of H. Grubmüller
All genres
Journal Article (237)
21.
Journal Article
264, 107931 (2021)
GROMACS implementation of free energy calculations with non-pairwise variationally derived intermediates. Computer Physics Communications 22.
Journal Article
12, 3606 (2021)
Tight docking of membranes before fusion represents a novel, metastable state with unique properties. Nature Communications 23.
Journal Article
143 (18), pp. 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 24.
Journal Article
49 (7), pp. 4186 - 4195 (2021)
Choice of fluorophore affects dynamic DNA nanostructures. Nucleic Acids Research 25.
Journal Article
17 (4), pp. 2090 - 2098 (2021)
Per|Mut: Spatially resolved hydration entropies from atomistic simulations. Journal of Chemical Theory and Computation 26.
Journal Article
17 (3), pp. 1922 - 1930 (2021)
ATP-magnesium coordination: Protein structure-based force field evaluation and corrections. Journal of Chemical Theory and Computation 27.
Journal Article
50 (2), pp. 279 - 293 (2021)
How proteins open fusion pores: insights from molecular simulations. European Biophysics Journal 28.
Journal Article
35 (1), pp. 97 - 117 (2021)
A CUDA fast multipole method with highly efficient M2L farfield evaluationfield evaluation. The International Journal of High Performance Computing Applications 29.
Journal Article
119 (12), pp. 2418 - 2430 (2020)
Sequential water and headgroup merger: Membrane poration paths and energetics from MD simulations. Biophysical Journal 30.
Journal Article
Atomistic simulations of the human proteasome inhibited by a covalent ligand. arXiv, 2012.03387 (2020)
31.
Journal Article
16 (11), pp. 6938 - 6949 (2020)
A GPU-accelerated fast multipole method for GROMACS: Performance and accuracy. Journal of Chemical Theory and Computation 32.
Journal Article
102 (4), 043312 (2020)
Variationally derived intermediates for correlated free-energy estimates between intermediate states. Physical Review E 33.
Journal Article
16 (9), e1008132 (2020)
Microtubule instability driven by longitudinal and lateral strain propagation. PLoS Computational Biology 34.
Journal Article
49 (6), pp. 497 - 510 (2020)
How accurate is circular dichroism-based model validation? European Biophysics Journal 35.
Journal Article
16 (6), pp. 3504 - 3512 (2020)
Determining free-energy differences through variationally derived intermediates. Journal of Chemical Theory and Computation 36.
Journal Article
16 (4), pp. 2561 - 2569 (2020)
Probing the accuracy of explicit solvent constant pH molecular dynamics simulations for peptides. Journal of Chemical Theory and Computation 37.
Journal Article
118 (1), pp. 151 - 161 (2020)
tRNA dissociation from EF-Tu after GTP hydrolysis: Primary steps and antibiotic inhibition. Biophysical Journal 38.
Journal Article
16 (1), pp. 108 - 118 (2020)
Computing spatially resolved rotational hydration entropies from atomistic simulations. Journal of Chemical Theory and Computation 39.
Journal Article
5 (12), eaax8030 (2019)
Active role of elongation factor G in maintaining the mRNA reading frame during translation. Science Advances 40.
Journal Article
40 (27), pp. 2418 - 2431 (2019)
More bang for your buck: Improved use of GPU nodes for GROMACS 2018. Journal of Computational Chemistry