Publikationen
Zeitschriftenartikel (175)
1.
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 2.
Zeitschriftenartikel
18 (10), S. 6259 - 6270 (2022)
Chemical Space Exploration with Active Learning and Alchemical Free Energies. Journal of Chemical Theory and Computation 3.
Zeitschriftenartikel
13, S. 5385 - 5394 (2022)
The clinical drug candidate anle138b binds in a cavity of lipidic α-synuclein fibrils. Nature Communications 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
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 6.
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 7.
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 8.
Zeitschriftenartikel
433 (17), 167002 (2021)
The persistent question of potassium channel permeation mechanisms. Journal of Molecular Biology 9.
Zeitschriftenartikel
4, 61 (2021)
Accurate absolute free energies for ligand-protein binding based on non-equilibrium approaches. Communications Chemistry 10.
Zeitschriftenartikel
8 (3), S. 421 - 430 (2021)
Structural plasticity of the selectivity filter in a nonselective ion channel. IUCrJ 11.
Zeitschriftenartikel
125 (17), S. 4241 - 4261 (2021)
Challenges encountered applying equilibrium and nonequilibrium binding free energy calculations. Journal of Physical Chemistry B 12.
Zeitschriftenartikel
12 (12), S. 3195 - 3201 (2021)
One plus one makes three: Triangular coupling of correlated amino acid mutations. Journal of Physical Chemistry Letters 13.
Zeitschriftenartikel
17 (3), S. 1922 - 1930 (2021)
ATP-magnesium coordination: Protein structure-based force field evaluation and corrections. Journal of Chemical Theory and Computation 14.
Zeitschriftenartikel
50 (2), S. 181 - 186 (2021)
Lipid–protein forces predict conformational changes in a mechanosensitive channel. European Biophysics Journal 15.
Zeitschriftenartikel
50 (2), S. 107 - 108 (2021)
Special issue: Multicomponent lipid membranes—how molecular organisation leads to function. European Biophysics Journal 16.
Zeitschriftenartikel
50 (2), S. 159 - 172 (2021)
Structure, gating and interactions of the voltage-dependent anion channel. European Biophysics Journal 17.
Zeitschriftenartikel
590 (7846), S. 509 - 514 (2021)
Visualization of the mechanosensitive ion channel MscS under membrane tension. Nature 18.
Zeitschriftenartikel
35 (1), S. 49 - 61 (2021)
Non-equilibrium approach for binding free energies in cyclodextrins in SAMPL7: force fields and software. Journal of Computer-Aided Molecular Design 19.
Zeitschriftenartikel
16 (11), S. 1237-1245 (2020)
Structural basis for antibiotic action of the B1 antivitamin 2′-methoxy-thiamine. Nature Chemical Biology 20.
Zeitschriftenartikel
9, e57589 (2020)
On the importance of statistics in molecular simulations for thermodynamics, kinetics and simulation box size. eLife 21.
Zeitschriftenartikel
7 (5), S. 835 - 843 (2020)
The structure of a potassium-selective ion channel reveals a hydrophobic gate regulating ion permeation. IUCrJ 22.
Zeitschriftenartikel
117 (35), S. 21014 - 21021 (2020)
A β-barrel for oil transport through lipid membranes: Dynamic NMR structures of AlkL. Proceedings of the National Academy of Sciences of the United States of America 23.
Zeitschriftenartikel
17, 13 (2020)
Non-active site mutants of HIV-1 protease influence resistance and sensitisation towards protease inhibitors. Retrovirology 24.
Zeitschriftenartikel
11, 2162 (2020)
Lipid-protein interactions modulate the conformational equilibrium of a potassium channel. Nature Communications 25.
Zeitschriftenartikel
34 (5), S. 601 - 633 (2020)
The SAMPL6 SAMPLing challenge: Assessing the reliability and efficiency of binding free energy calculations. Journal of Computer-Aided Molecular Design 26.
Zeitschriftenartikel
124 (6), S. 1115 - 1123 (2020)
Comment on "Deficiencies in molecular dynamics simulation-based prediction of protein-DNA binding free energy landscapes". The Journal of Physical Chemistry B 27.
Zeitschriftenartikel
28 (2), S. 215 - 222 (2020)
Structural basis for glycerol efflux and selectivity of human Aquaporin 7. Structure 28.
Zeitschriftenartikel
11 (4), S. 1140 - 1152 (2020)
Large scale relative protein ligand binding affinities using non-equilibrium alchemy. Chemical Science 29.
Zeitschriftenartikel
74 (1), S. 27 - 43 (2020)
Enhancing NMR derived ensembles with kinetics on multiple timescales. Journal of Biomolecular NMR 30.
Zeitschriftenartikel
33, S. 1031 - 1043 (2019)
Performance evaluation of molecular docking and free energy calculations protocols using the D3R Grand Challenge 4 dataset. Journal of Computer-Aided Molecular Design 31.
Zeitschriftenartikel
10, 5366 (2019)
Molecular mechanism of a potassium channel gating through activation gate-selectivity filter coupling. Nature Communications 32.
Zeitschriftenartikel
40 (27), S. 2418 - 2431 (2019)
More bang for your buck: Improved use of GPU nodes for GROMACS 2018. Journal of Computational Chemistry 33.
Zeitschriftenartikel
5 (8), S. 1468 - 1474 (2019)
Predicting kinase inhibitor resistance: Physics-based and data-driven approaches. ACS Central Science 34.
Zeitschriftenartikel
5 (7), eaaw6756 (2019)
The conduction pathway of potassium channels is water free under physiological conditions. Science Advances 35.
Zeitschriftenartikel
8, e44718 (2019)
Comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size'. eLife 36.
Zeitschriftenartikel
40 (6), S. 816 - 827 (2019)
Pyruvate carboxylase deficiency type A and type C: Characterization of 5 novel pathogenic variants in PC and analysis of the genotype-phenotype correlation. Human Mutation 37.
Zeitschriftenartikel
116 (9), S. 1658 - 1666 (2019)
Lipid bilayer composition influences the activity of the antimicrobial peptide dermcidin channel. Biophysical Journal 38.
Zeitschriftenartikel
10 (1), 925 (2019)
A molecular mechanism for transthyretin amyloidogenesis. Nature Communications 39.
Zeitschriftenartikel
363 (6429), S. 875 - 880 (2019)
A pharmacological master key mechanism that unlocks the selectivity filter gate in K+ channels. Science 40.
Zeitschriftenartikel
5 (2), S. 780 - 794 (2019)
Molecular mechanism of polycation-induced pore formation in biomembranes. ACS Biomaterials Science and Engineering 41.
Zeitschriftenartikel
116 (3), S. 1059 - 1064 (2019)
Conotoxin κM-RIIIJ, a tool targeting asymmetric heteromeric Kv1 channels. Proceedings of the National Academy of Sciences of the United States of America 42.
Zeitschriftenartikel
116 (1), S. 4 - 11 (2019)
GROmaρs: A GROMACS-based toolset to analyze density maps derived from molecular dynamics simulations. Biophysical Journal 43.
Zeitschriftenartikel
15 (1), S. 698 - 707 (2019)
Interpretation of interfacial protein spectra with enhanced molecular simulation ensembles. Journal of Chemical Theory and Computation 44.
Zeitschriftenartikel
15 (3), S. 2064 - 2070 (2019)
Cholesterol flip-flop in heterogeneous membranes. Journal of Chemical Theory and Computation 45.
Zeitschriftenartikel
150 (16), 164120 (2019)
Identification of kinetic order parameters for non-equilibrium dynamics. The Journal of Chemical Physics 46.
Zeitschriftenartikel
141 (2), S. 858 - 869 (2019)
Mechanistic insights into microsecond time-scale motion of solid proteins using complementary 15N and 1H relaxation dispersion techniques. Journal of the American Chemical Society 47.
Zeitschriftenartikel
4 (12), S. 1708 - 1718 (2018)
Accurate estimation of ligand binding affinity changes upon protein mutation. ACS Central Science 48.
Zeitschriftenartikel
122 (39), S. 7924 - 7930 (2018)
Quantifying asymmetry of multimeric proteins. The Journal of Physical Chemistry A 49.
Zeitschriftenartikel
10 (8), S. 813 - 820 (2018)
Direct knock-on of desolvated ions governs strict ion selectivity in K+ channels. Nature Chemistry 50.
Zeitschriftenartikel
14 (7), S. 3397 - 3408 (2018)
Consistent prediction of mutation effect on drug binding in HIV-1 protease using alchemical calculations. Journal of Chemical Theory and Computation 51.
Zeitschriftenartikel
8, 6886 (2018)
In silico assessment of the conduction mechanism of the ryanodine receptor 1 reveals previously unknown exit pathways. Scientific Reports 52.
Zeitschriftenartikel
138-139, S. 85 - 92 (2018)
Utilizing dipole-dipole cross-correlated relaxation for the measurement of angles between pairs of opposing CαHα-CαHα bonds in anti-parallel β-sheets. Methods 53.
Zeitschriftenartikel
114 (6), S. 1336 - 1343 (2018)
Mechanism of mechanosensitive gating of the TREK-2 potassium channel. Biophysical Journal 54.
Zeitschriftenartikel
9, 717 (2018)
A single NaK channel conformation is not enough for non-selective ion conduction. Nature Communications 55.
Zeitschriftenartikel
8 (12), S. 2791 - 2808 (2017)
Resolving the atomistic modes of anle138b inhibitory action on peptide oligomer formation. ACS Chemical Neuroscience 56.
Zeitschriftenartikel
13 (12), S. 6275 - 6289 (2017)
Alchemical free energy calculations for nucleotide mutations in protein-DNA complexes. Journal of Chemical Theory and Computation 57.
Zeitschriftenartikel
628, S. 81 - 91 (2017)
Recent advances in measuring the kinetics of biomolecules by NMR relaxation dispersion spectroscopy. Archives of Biochemistry and Biophysics 58.
Zeitschriftenartikel
7, 4016 (2017)
Temperature dependence of protein-water interactions in a gated yeast aquaporin. Scientific Reports 59.
Zeitschriftenartikel
112 (7), S. 1396 - 1405 (2017)
Gating charge calculations by computational electrophysiology simulations. Biophysical Journal 60.
Zeitschriftenartikel
112 (5), S. 953 - 965 (2017)
Role of pore-lining residues in defining the rate of water conduction by Aquaporin-0. Biophysical Journal 61.
Zeitschriftenartikel
8, 124 (2017)
Localization and ordering of lipids around Aquaporin-0: Proteinand lipid mobility effects. Frontiers in Physiology 62.
Zeitschriftenartikel
57 (2), S. 109 - 114 (2017)
pmx Webserver: A user friendly interface for alchemistry. Journal of Chemical Information and Modeling 63.
Zeitschriftenartikel
14 (1), S. 71 - 73 (2017)
CHARMM36m: An improved force field for folded and intrinsically disordered proteins. Nature Methods 64.
Zeitschriftenartikel
111 (6), S. 1223 - 1234 (2016)
Voltage dependence of conformational dynamics and subconducting states of VDAC-1. Biophysical Journal 65.
Zeitschriftenartikel
113 (37), S. 10358 - 10363 (2016)
Insights into the molecular basis for substrate binding and specificity of the wild-type L-arginine/agmatine antiporter AdiC. Proceedings of the National Academy of Sciences of the United States of America 66.
Zeitschriftenartikel
6, 33156 (2016)
An atomistic view of amyloidogenic self-assembly: Structure and dynamics of heterogeneous conformational states in the pre-nucleation phase. Scientific Reports 67.
Zeitschriftenartikel
291 (36), S. 19184 - 19195 (2016)
Aquaporin 4 as a NH3 channel. Journal of Biological Chemistry 68.
Zeitschriftenartikel
1858 (7, B), S. 1741 - 1752 (2016)
Insights into the function of ion channels by computational electrophysiology simulations. Biochimica et Biophysica Acta - Biomembranes 69.
Zeitschriftenartikel
55 (26), S. 7364 - 7368 (2016)
Accurate and rigorous prediction of the changes in protein free energies in a large-scale mutation scan. Angewandte Chemie-International Edition 70.
Zeitschriftenartikel
103 (2), S. 351 - 362 (2016)
Partial least squares for dependent data. Biometrika 71.
Zeitschriftenartikel
14 (3), e1002411 (2016)
Crystal structure of an ammonia-permeable aquaporin. PLOS Biology 72.
Zeitschriftenartikel
113 (12), S. 3269 - 3274 (2016)
Allosteric switch regulates protein–protein binding through collective motion. Proceedings of the National Academy of Sciences of the United States of America 73.
Zeitschriftenartikel
164 (5), S. 937 - 949 (2016)
A non-canonical voltage sensor controls gating in K2P K2 channels. Cell 74.
Zeitschriftenartikel
23 (12), S. 2309 - 2318 (2015)
H95 is a pH-dependent gate in Aquaporin 4. Structure 75.
Zeitschriftenartikel
10 (11), e0143399 (2015)
Role of structural dynamics at the receptor G protein interface for signal transduction. PLOS One 76.
Zeitschriftenartikel
11 (11), S. 5513 - 5524 (2015)
Structural ensembles of intrinsically disordered proteins depend strongly on force field: A comparison to experiment. Journal of Chemical Theory and Computation 77.
Zeitschriftenartikel
63 (3), S. 299 - 307 (2015)
Improved validation of IDP ensembles by one-bond Cα-Hα scalar couplings. Journal of Biomolecular NMR 78.
Zeitschriftenartikel
36 (26), S. 1990 - 2008 (2015)
Best bang for your buck: GPU nodes for GROMACS biomolecular simulations. Journal of Computational Chemistry 79.
Zeitschriftenartikel
112 (40), S. 12390 - 12395 (2015)
The membrane anchor of the transcriptional activator SREBP is characterized by intrinsic conformational flexibility. Proceedings of the National Academy of Sciences of the United States of America 80.
Zeitschriftenartikel
Best bang for your buck: GPU nodes for GROMACS biomolecular simulations. arXiv, 1507.00898v1 (2015)
81.
Zeitschriftenartikel
308 (12), S. F1324 - F1334 (2015)
ClC-K chloride channels: Emerging pathophysiology of Bartter syndrome type 3. American Journal of Physiology-Renal Physiology 82.
Zeitschriftenartikel
108 (10), S. 2585 - 2590 (2015)
Binding affinities controlled by shifting conformational equilibria: Opportunities and limitations. Biophysical Journal 83.
Zeitschriftenartikel
36 (5), S. 348 - 354 (2015)
Pmx: Automated protein structure and topology generation for alchemical perturbations. Journal of Computational Chemistry 84.
Zeitschriftenartikel
160 (3), S. 542 - 553 (2015)
Mechanisms of anion conduction by coupled glutamate transporters. Cell 85.
Zeitschriftenartikel
54 (1), S. 207 - 210 (2015)
Population shuffling of protein conformations. Angewandte Chemie International Edition 86.
Zeitschriftenartikel
345 (6207), S. 352 - 355 (2014)
Ion permeation in K+ channels occurs by direct Coulomb knock-on. Science 87.
Zeitschriftenartikel
53 (39), S. 10367 - 10371 (2014)
A designed conformational shift to control protein binding specificity. Angewandte Chemie International Edition 88.
Zeitschriftenartikel
426 (2), S. 362 - 376 (2014)
Spontaneous aggregation of the insulin-derived steric zipper peptide VEALYL results in different aggregation forms with common features. Journal of Molecular Biology 89.
Zeitschriftenartikel
10 (1), S. 381 - 390 (2014)
Quantifying artifacts in Ewald simulations of inhomogeneous systems with a net charge. Journal of Chemical Theory and Computation 90.
Zeitschriftenartikel
21 (12), S. 2162 - 2174 (2013)
Phosphorylation drives a dynamic switch in serine/arginine-rich proteins. Structure 91.
Zeitschriftenartikel
27 (10), S. 845 - 858 (2013)
Computational analysis of local membrane properties. Journal of Computer-Aided Molecular Design 92.
Zeitschriftenartikel
52 (42), S. 7397 - 7404 (2013)
How the dynamics of the metal-binding loop region controls the acid transition in cupredoxins. Biochemistry 93.
Zeitschriftenartikel
9 (9), e1003232 (2013)
Collective dynamics underlying allosteric transitions in hemoglobin. PLoS Computational Biology 94.
Zeitschriftenartikel
61 (7), S. 1101 - 1112 (2013)
Phosphorylation of rat aquaporin-4 at Ser111 is not required for channel gating. Glia 95.
Zeitschriftenartikel
9 (5), e1003058 (2013)
Probing the energy landscape of activation gating of the bacterial potassium channel KcsA. PLoS Computational Biology 96.
Zeitschriftenartikel
30 (3), S. 246 - 260 (2013)
The identification of novel, high affinity AQP9 inhibitors in an intracellular binding site. Molecular Membrane Biology 97.
Zeitschriftenartikel
110 (12), S. 4586 - 4591 (2013)
Crystal structure and functional mechanism of a human antimicrobial membrane channel. Proceedings of the National Academy of Sciences of the United States of America 98.
Zeitschriftenartikel
8 (1), S. 249 - 256 (2013)
Discovery of novel human aquaporin-1 blockers. ACS Chemical Biology 99.
Zeitschriftenartikel
104 (1), S. 196 - 207 (2013)
Optimal superpositioning of flexible molecule ensemble. Biophysical Journal