Publications of Helmut Grubmüller
All genres
Journal Article (240)
21.
Journal Article
17 (9), pp. 5766 - 5776 (2021)
Time-lagged independent component analysis of random walks and protein dynamics. Journal of Chemical Theory and Computation 22.
Journal Article
120, pp. 3470 - 3482 (2021)
Spatially resolved free-energy contributions of native fold and molten-globule-like Crambin. Biophysical Journal 23.
Journal Article
12, 4466 (2021)
Structural and mechanistic basis for translation inhibition by macrolide and ketolide antibiotics. Nature Communications 24.
Journal Article
264, 107931 (2021)
GROMACS implementation of free energy calculations with non-pairwise variationally derived intermediates. Computer Physics Communications 25.
Journal Article
12, 3606 (2021)
Tight docking of membranes before fusion represents a novel, metastable state with unique properties. Nature Communications 26.
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 27.
Journal Article
49 (7), pp. 4186 - 4195 (2021)
Choice of fluorophore affects dynamic DNA nanostructures. Nucleic Acids Research 28.
Journal Article
17 (4), pp. 2090 - 2098 (2021)
Per|Mut: Spatially resolved hydration entropies from atomistic simulations. Journal of Chemical Theory and Computation 29.
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 30.
Journal Article
50 (2), pp. 279 - 293 (2021)
How proteins open fusion pores: insights from molecular simulations. European Biophysics Journal 31.
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 32.
Journal Article
119 (12), pp. 2418 - 2430 (2020)
Sequential water and headgroup merger: Membrane poration paths and energetics from MD simulations. Biophysical Journal 33.
Journal Article
Atomistic simulations of the human proteasome inhibited by a covalent ligand. arXiv, 2012.03387 (2020)
34.
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 35.
Journal Article
102 (4), 043312 (2020)
Variationally derived intermediates for correlated free-energy estimates between intermediate states. Physical Review E 36.
Journal Article
16 (9), e1008132 (2020)
Microtubule instability driven by longitudinal and lateral strain propagation. PLoS Computational Biology 37.
Journal Article
49 (6), pp. 497 - 510 (2020)
How accurate is circular dichroism-based model validation? European Biophysics Journal 38.
Journal Article
16 (6), pp. 3504 - 3512 (2020)
Determining free-energy differences through variationally derived intermediates. Journal of Chemical Theory and Computation 39.
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 40.
Journal Article
118 (1), pp. 151 - 161 (2020)
tRNA dissociation from EF-Tu after GTP hydrolysis: Primary steps and antibiotic inhibition. Biophysical Journal