Publikationen
Zeitschriftenartikel (157)
1.
Zeitschriftenartikel
16 (11), S. 1237-1245 (2020)
Structural basis for antibiotic action of the B1 antivitamin 2′-methoxy-thiamine. Nature Chemical Biology 2.
Zeitschriftenartikel
9, e57589 (2020)
On the importance of statistics in molecular simulations for thermodynamics, kinetics and simulation box size. eLife 3.
Zeitschriftenartikel
7 (5), S. 835 - 843 (2020)
The structure of a potassium-selective ion channel reveals a hydrophobic gate regulating ion permeation. IUCrJ 4.
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 5.
Zeitschriftenartikel
17, 13 (2020)
Non-active site mutants of HIV-1 protease influence resistance and sensitisation towards protease inhibitors. Retrovirology 6.
Zeitschriftenartikel
11, 2162 (2020)
Lipid-protein interactions modulate the conformational equilibrium of a potassium channel. Nature Communications 7.
Zeitschriftenartikel
28 (2), S. 215 - 222 (2020)
Structural basis for glycerol efflux and selectivity of human Aquaporin 7. Structure 8.
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 9.
Zeitschriftenartikel
The SAMPL6 SAMPLing challenge: Assessing the reliability and efficiency of binding free energy calculations. Journal of Computer-Aided Molecular Design, (in press) (2020)
10.
Zeitschriftenartikel
11 (4), S. 1140 - 1152 (2020)
Large scale relative protein ligand binding affinities using non-equilibrium alchemy. Chemical Science 11.
Zeitschriftenartikel
74, S. 27 - 43 (2020)
Enhancing NMR derived ensembles with kinetics on multiple timescales. Journal of Biomolecular NMR 12.
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 13.
Zeitschriftenartikel
10, 5366 (2019)
Molecular mechanism of a potassium channel gating through activation gate-selectivity filter coupling. Nature Communications 14.
Zeitschriftenartikel
40 (27), S. 2418 - 2431 (2019)
More bang for your buck: Improved use of GPU nodes for GROMACS 2018. Journal of Computational Chemistry 15.
Zeitschriftenartikel
5 (8), S. 1468 - 1474 (2019)
Predicting kinase inhibitor resistance: Physics-based and data-driven approaches. ACS Central Science 16.
Zeitschriftenartikel
5 (7), eaaw6756 (2019)
The conduction pathway of potassium channels is water free under physiological conditions. Science Advances 17.
Zeitschriftenartikel
8, e44718 (2019)
Comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size'. eLife 18.
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 19.
Zeitschriftenartikel
116 (9), S. 1658 - 1666 (2019)
Lipid bilayer composition influences the activity of the antimicrobial peptide dermcidin channel. Biophysical Journal 20.
Zeitschriftenartikel
10 (1), 925 (2019)
A molecular mechanism for transthyretin amyloidogenesis. Nature Communications 21.
Zeitschriftenartikel
363 (6429), S. 875 - 880 (2019)
A pharmacological master key mechanism that unlocks the selectivity filter gate in K+ channels. Science 22.
Zeitschriftenartikel
5 (2), S. 780 - 794 (2019)
Molecular mechanism of polycation-induced pore formation in biomembranes. ACS Biomaterials Science and Engineering 23.
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 24.
Zeitschriftenartikel
116 (1), S. 4 - 11 (2019)
GROmaρs: A GROMACS-based toolset to analyze density maps derived from molecular dynamics simulations. Biophysical Journal 25.
Zeitschriftenartikel
15 (1), S. 698 - 707 (2019)
Interpretation of interfacial protein spectra with enhanced molecular simulation ensembles. Journal of Chemical Theory and Computation 26.
Zeitschriftenartikel
15 (3), S. 2064 - 2070 (2019)
Cholesterol flip-flop in heterogeneous membranes. Journal of Chemical Theory and Computation 27.
Zeitschriftenartikel
150 (16), 164120 (2019)
Identification of kinetic order parameters for non-equilibrium dynamics. The Journal of Chemical Physics 28.
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 29.
Zeitschriftenartikel
4 (12), S. 1708 - 1718 (2018)
Accurate estimation of ligand binding affinity changes upon protein mutation. ACS Central Science 30.
Zeitschriftenartikel
122 (39), S. 7924 - 7930 (2018)
Quantifying asymmetry of multimeric proteins. The Journal of Physical Chemistry A 31.
Zeitschriftenartikel
10 (8), S. 813 - 820 (2018)
Direct knock-on of desolvated ions governs strict ion selectivity in K+ channels. Nature Chemistry 32.
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 33.
Zeitschriftenartikel
8, 6886 (2018)
In silico assessment of the conduction mechanism of the ryanodine receptor 1 reveals previously unknown exit pathways. Scientific Reports 34.
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 35.
Zeitschriftenartikel
114 (6), S. 1336 - 1343 (2018)
Mechanism of mechanosensitive gating of the TREK-2 potassium channel. Biophysical Journal 36.
Zeitschriftenartikel
9, 717 (2018)
A single NaK channel conformation is not enough for non-selective ion conduction. Nature Communications 37.
Zeitschriftenartikel
8 (12), S. 2791 - 2808 (2017)
Resolving the atomistic modes of anle138b inhibitory action on peptide oligomer formation. ACS Chemical Neuroscience 38.
Zeitschriftenartikel
13 (12), S. 6275 - 6289 (2017)
Alchemical free energy calculations for nucleotide mutations in protein-DNA complexes. Journal of Chemical Theory and Computation 39.
Zeitschriftenartikel
628, S. 81 - 91 (2017)
Recent advances in measuring the kinetics of biomolecules by NMR relaxation dispersion spectroscopy. Archives of Biochemistry and Biophysics 40.
Zeitschriftenartikel
7, 4016 (2017)
Temperature dependence of protein-water interactions in a gated yeast aquaporin. Scientific Reports 41.
Zeitschriftenartikel
112 (7), S. 1396 - 1405 (2017)
Gating charge calculations by computational electrophysiology simulations. Biophysical Journal 42.
Zeitschriftenartikel
112 (5), S. 953 - 965 (2017)
Role of pore-lining residues in defining the rate of water conduction by Aquaporin-0. Biophysical Journal 43.
Zeitschriftenartikel
8, 124 (2017)
Localization and ordering of lipids around Aquaporin-0: Proteinand lipid mobility effects. Frontiers in Physiology 44.
Zeitschriftenartikel
57 (2), S. 109 - 114 (2017)
pmx Webserver: A user friendly interface for alchemistry. Journal of Chemical Information and Modeling 45.
Zeitschriftenartikel
14 (1), S. 71 - 73 (2017)
CHARMM36m: An improved force field for folded and intrinsically disordered proteins. Nature Methods 46.
Zeitschriftenartikel
111 (6), S. 1223 - 1234 (2016)
Voltage dependence of conformational dynamics and subconducting states of VDAC-1. Biophysical Journal 47.
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 48.
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 49.
Zeitschriftenartikel
291 (36), S. 19184 - 19195 (2016)
Aquaporin 4 as a NH3 channel. Journal of Biological Chemistry 50.
Zeitschriftenartikel
1858 (7, B), S. 1741 - 1752 (2016)
Insights into the function of ion channels by computational electrophysiology simulations. Biochimica et Biophysica Acta - Biomembranes 51.
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 52.
Zeitschriftenartikel
103 (2), S. 351 - 362 (2016)
Partial least squares for dependent data. Biometrika 53.
Zeitschriftenartikel
14 (3), e1002411 (2016)
Crystal structure of an ammonia-permeable aquaporin. PLOS Biology 54.
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 55.
Zeitschriftenartikel
164 (5), S. 937 - 949 (2016)
A non-canonical voltage sensor controls gating in K2P K2 channels. Cell 56.
Zeitschriftenartikel
23 (12), S. 2309 - 2318 (2015)
H95 is a pH-dependent gate in Aquaporin 4. Structure 57.
Zeitschriftenartikel
10 (11), e0143399 (2015)
Role of structural dynamics at the receptor G protein interface for signal transduction. PLOS One 58.
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 59.
Zeitschriftenartikel
63 (3), S. 299 - 307 (2015)
Improved validation of IDP ensembles by one-bond Cα-Hα scalar couplings. Journal of Biomolecular NMR 60.
Zeitschriftenartikel
36 (26), S. 1990 - 2008 (2015)
Best bang for your buck: GPU nodes for GROMACS biomolecular simulations. Journal of Computational Chemistry 61.
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 62.
Zeitschriftenartikel
Best bang for your buck: GPU nodes for GROMACS biomolecular simulations. arXiv, 1507.00898v1 (2015)
63.
Zeitschriftenartikel
308 (12), S. F1324 - F1334 (2015)
ClC-K chloride channels: Emerging pathophysiology of Bartter syndrome type 3. American Journal of Physiology-Renal Physiology 64.
Zeitschriftenartikel
108 (10), S. 2585 - 2590 (2015)
Binding affinities controlled by shifting conformational equilibria: Opportunities and limitations. Biophysical Journal 65.
Zeitschriftenartikel
36 (5), S. 348 - 354 (2015)
Pmx: Automated protein structure and topology generation for alchemical perturbations. Journal of Computational Chemistry 66.
Zeitschriftenartikel
160 (3), S. 542 - 553 (2015)
Mechanisms of anion conduction by coupled glutamate transporters. Cell 67.
Zeitschriftenartikel
54 (1), S. 207 - 210 (2015)
Population shuffling of protein conformations. Angewandte Chemie International Edition 68.
Zeitschriftenartikel
345 (6207), S. 352 - 355 (2014)
Ion permeation in K+ channels occurs by direct Coulomb knock-on. Science 69.
Zeitschriftenartikel
53 (39), S. 10367 - 10371 (2014)
A designed conformational shift to control protein binding specificity. Angewandte Chemie International Edition 70.
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 71.
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 72.
Zeitschriftenartikel
21 (12), S. 2162 - 2174 (2013)
Phosphorylation drives a dynamic switch in serine/arginine-rich proteins. Structure 73.
Zeitschriftenartikel
27 (10), S. 845 - 858 (2013)
Computational analysis of local membrane properties. Journal of Computer-Aided Molecular Design 74.
Zeitschriftenartikel
52 (42), S. 7397 - 7404 (2013)
How the dynamics of the metal-binding loop region controls the acid transition in cupredoxins. Biochemistry 75.
Zeitschriftenartikel
9 (9), e1003232 (2013)
Collective dynamics underlying allosteric transitions in hemoglobin. PLoS Computational Biology 76.
Zeitschriftenartikel
61 (7), S. 1101 - 1112 (2013)
Phosphorylation of rat aquaporin-4 at Ser111 is not required for channel gating. Glia 77.
Zeitschriftenartikel
9 (5), e1003058 (2013)
Probing the energy landscape of activation gating of the bacterial potassium channel KcsA. PLoS Computational Biology 78.
Zeitschriftenartikel
30 (3), S. 246 - 260 (2013)
The identification of novel, high affinity AQP9 inhibitors in an intracellular binding site. Molecular Membrane Biology 79.
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 80.
Zeitschriftenartikel
8 (1), S. 249 - 256 (2013)
Discovery of novel human aquaporin-1 blockers. ACS Chemical Biology 81.
Zeitschriftenartikel
104 (1), S. 196 - 207 (2013)
Optimal superpositioning of flexible molecule ensemble. Biophysical Journal 82.
Zeitschriftenartikel
8 (10), e1002704 (2012)
Ubiquitin dynamics in complexes reveal molecular recognition mechanisms beyond induced fit and conformational selection. PLoS Computational Biology 83.
Zeitschriftenartikel
20 (9), S. 1540 - 1549 (2012)
Beta-barrel mobility underlies closure of the voltage-dependent anion channel. Structure 84.
Zeitschriftenartikel
103 (4), S. 786 - 796 (2012)
Partial least squares functional mode analysis: Application to the membrane proteins AQP1, Aqy1 and CLC-ec1. Biophysical Journal 85.
Zeitschriftenartikel
421 (2-3), S. 390 - 416 (2012)
Driving forces and structural determinants of steric zipper peptide oligomer formation elucidated by atomistic simulations. Journal of Molecular Biology 86.
Zeitschriftenartikel
116 (29), S. 8350 - 8357 (2012)
Molecular dynamics in principal component space. Journal of Physical Chemistry B 87.
Zeitschriftenartikel
7 (7), e41023 (2012)
A molecular switch driving inactivation in the cardiac K+ channel hERG. PLoS One 88.
Zeitschriftenartikel
8 (7), S. 2373 - 2382 (2012)
New soft-core potential function for molecular dynamics based alchemical free energy calculations. Journal of Chemical Theory and Computation 89.
Zeitschriftenartikel
109 (25), S. 9887 - 9892 (2012)
Molecular driving forces defining lipid positions around aquaporin-0. Proceedings of the National Academy of Sciences of the United States of America 90.
Zeitschriftenartikel
103 (8), S. 1698 - 1705 (2012)
Design of peptide-membrane interactions to modulate single-file water transport through modified gramicidin channels. Biophysical Journal 91.
Zeitschriftenartikel
7 (10), S. 1775 - 1783 (2012)
Identification of selective inhibitors of the potassium channel Kv1.1–1.2(3) by high-throughput virtual screening and automated patch clamp. ChemMedChem 92.
Zeitschriftenartikel
286 (52), S. 44319 - 44325 (2011)
Aquaporin-9 protein is the primary route of hepatocyte glycerol uptake for glycerol gluconeogenesis in mice. Journal of Biological Chemistry 93.
Zeitschriftenartikel
50 (48), S. 11437 - 11440 (2011)
Kinetics of conformational sampling in ubiquitin. Angewandte Chemie-International Edition 94.
Zeitschriftenartikel
39 (19), S. 8281 - 8290 (2011)
Towards computional specificity screening of DNA-binding proteins. Nucleic Acids Research 95.
Zeitschriftenartikel
101 (4), S. 809 - 817 (2011)
Computational Electrophysiology: The molecular dynamics of ion channel Permeation and selectivity in atomistic detail. Biophysical Journal 96.
Zeitschriftenartikel
50 (27), S. 6146 - 6156 (2011)
Computer simulations of structure-activity relationships for hERG channel blockers. Biochemistry 97.
Zeitschriftenartikel
115 (25), S. 8364 - 8366 (2011)
Comment on “Molecular selectivity in aquaporin channels studied by the 3D-RISM theory”. The Journal of Physical Chemistry B 98.
Zeitschriftenartikel
6 (5), e19129 (2011)
Mapping the conformational dynamics and pathways of spontaneous steric zipper peptide oligomerization. Plos One 99.
Zeitschriftenartikel
12 (5), S. 1021 - 1022 (2011)
A decade of debate: Significance of CO2 permeation through membrane channels still controversial. Chemphyschem