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Zeitschriftenartikel (211)
21.
Zeitschriftenartikel
14 (1), 2178 (2023)
Central cavity dehydration as a gating mechanism of potassium channels. Nature Communications 22.
Zeitschriftenartikel
299 (4), 103034 (2023)
Molecular dynamics simulations reveal the importance of amyloid-beta oligomer β-sheet edge conformations in membrane permeabilization. Journal of Biological Chemistry 23.
Zeitschriftenartikel
13 (1), e1622 (2023)
Pre-exascale HPC approaches for molecular dynamics simulations. Covid-19 research: A use case. Wiley Interdisciplinary Reviews: Computational Molecular Science 24.
Zeitschriftenartikel
13 (1), 6810 (2022)
The 3D structure of lipidic fibrils of α-synuclein. Nature Communications 25.
Zeitschriftenartikel
18 (10), S. 6259 - 6270 (2022)
Chemical Space Exploration with Active Learning and Alchemical Free Energies. Journal of Chemical Theory and Computation 26.
Zeitschriftenartikel
13, 5385 (2022)
The clinical drug candidate anle138b binds in a cavity of lipidic α-synuclein fibrils. Nature Communications 27.
Zeitschriftenartikel
62 (7), S. 1691 - 1711 (2022)
GROMACS in the cloud: A global supercomputer to speed up alchemical drug design. Journal of Chemical Information and Modeling 28.
Zeitschriftenartikel
62 (5), S. 1172 - 1177 (2022)
Pre-exascale computing of protein-ligand binding free energies with open source software for drug design. Journal of Chemical Information and Modeling 29.
Zeitschriftenartikel
144 (9), S. 4147 - 4157 (2022)
Direct detection of bound ammonium ions in the selectivity filter of ion channels by solid-state NMR. Journal of the American Chemical Society 30.
Zeitschriftenartikel
65 (3), S. 2548 - 2557 (2022)
Repositioning food and drug administration-approved drugs for inhibiting Biliverdin IXβ reductase B as a novel thrombocytopenia therapeutic target. Journal of Medicinal Chemistry 31.
Zeitschriftenartikel
13, 3792 (2022)
A litmus test for classifying recognition mechanisms of transiently binding proteins. Nature Communications 32.
Zeitschriftenartikel
12, S. 13958 - 13971 (2021)
Alchemical absolute protein-ligand binding free energies for drug design. Chemical Science 33.
Zeitschriftenartikel
433 (17), 167002 (2021)
The persistent question of potassium channel permeation mechanisms. Journal of Molecular Biology 34.
Zeitschriftenartikel
4, 61 (2021)
Accurate absolute free energies for ligand-protein binding based on non-equilibrium approaches. Communications Chemistry 35.
Zeitschriftenartikel
8 (3), S. 421 - 430 (2021)
Structural plasticity of the selectivity filter in a nonselective ion channel. IUCrJ 36.
Zeitschriftenartikel
125 (17), S. 4241 - 4261 (2021)
Challenges encountered applying equilibrium and nonequilibrium binding free energy calculations. Journal of Physical Chemistry B 37.
Zeitschriftenartikel
12 (12), S. 3195 - 3201 (2021)
One plus one makes three: Triangular coupling of correlated amino acid mutations. Journal of Physical Chemistry Letters 38.
Zeitschriftenartikel
17 (3), S. 1922 - 1930 (2021)
ATP-magnesium coordination: Protein structure-based force field evaluation and corrections. Journal of Chemical Theory and Computation 39.
Zeitschriftenartikel
50 (2), S. 181 - 186 (2021)
Lipid–protein forces predict conformational changes in a mechanosensitive channel. European Biophysics Journal 40.
Zeitschriftenartikel
50 (2), S. 107 - 108 (2021)
Special issue: Multicomponent lipid membranes—how molecular organisation leads to function. European Biophysics Journal