Publikationen von H. Grubmüller
Alle Typen
Zeitschriftenartikel (227)
1.
Zeitschriftenartikel
20, S. 2587 - 2599 (2022)
Nanomechanics combined with HDX reveals allosteric drug binding sites of CFTR NBD1. Comput. Struct. Biotec. J. 2.
Zeitschriftenartikel
Inter-subunit coupling enables fast CO2-fixation by reductive carboxylases. ACS Central Science, In Press (2022)
3.
Zeitschriftenartikel
105, 044404 (2022)
Estimating ruggedness of free-energy landscapes of small globular proteins from principal component analysis of molecular dynamics trajectories. Physical Review E 4.
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 5.
Zeitschriftenartikel
13, 1709 (2022)
Effects of cryo-EM cooling on structural ensembles. Nature Communications 6.
Zeitschriftenartikel
119 (12), S. e2115516119 (2022)
Bending-torsional elasticity and energetics of the plus-end microtubule tip. Proc. Nat. Acad. Sci. 7.
Zeitschriftenartikel
50 (4), S. 2258 - 2269 (2022)
Folding of VemP into translation-arresting secondary structure is driven by the ribosome exit tunnel. Nucleic Acids Research 8.
Zeitschriftenartikel
104 (5), 054133 (2021)
Small-sample limit of the Bennett acceptance ratio method and the variationally derived intermediates. Physical Review E 9.
Zeitschriftenartikel
266, 108022 (2021)
Implementation of a Bayesian secondary structure estimation method for the SESCA circular dichroism analysis package. Computer Physics Communications 10.
Zeitschriftenartikel
120, S. 3470 - 3482 (2021)
Spatially resolved free-energy contributions of native fold and molten-globule-like Crambin. Biophysical Journal 11.
Zeitschriftenartikel
12, 4466 (2021)
Structural and mechanistic basis for translation inhibition by macrolide and ketolide antibiotics. Nature Communications 12.
Zeitschriftenartikel
264, 107931 (2021)
GROMACS implementation of free energy calculations with non-pairwise variationally derived intermediates. Computer Physics Communications 13.
Zeitschriftenartikel
12, 3606 (2021)
Tight docking of membranes before fusion represents a novel, metastable state with unique properties. Nature Communications 14.
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 15.
Zeitschriftenartikel
49 (7), S. 4186 - 4195 (2021)
Choice of fluorophore affects dynamic DNA nanostructures. Nucleic Acids Research 16.
Zeitschriftenartikel
17 (4), S. 2090 - 2098 (2021)
Per|Mut: Spatially resolved hydration entropies from atomistic simulations. Journal of Chemical Theory and Computation 17.
Zeitschriftenartikel
17 (3), S. 1922 - 1930 (2021)
ATP-magnesium coordination: Protein structure-based force field evaluation and corrections. Journal of Chemical Theory and Computation 18.
Zeitschriftenartikel
50 (2), S. 279 - 293 (2021)
How proteins open fusion pores: insights from molecular simulations. European Biophysics Journal 19.
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 20.
Zeitschriftenartikel
119 (12), S. 2418 - 2430 (2020)
Sequential water and headgroup merger: Membrane poration paths and energetics from MD simulations. Biophysical Journal