Zeitschriftenartikel (199)
101.
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Improved validation of IDP ensembles by one-bond Cα-Hα scalar couplings. Journal of Biomolecular NMR 63 (3), S. 299 - 307 (2015)
102.
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Best bang for your buck: GPU nodes for GROMACS biomolecular simulations. Journal of Computational Chemistry 36 (26), S. 1990 - 2008 (2015)
103.
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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 112 (40), S. 12390 - 12395 (2015)
104.
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Best bang for your buck: GPU nodes for GROMACS biomolecular simulations. arXiv, 1507.00898v1 (2015)
105.
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ClC-K chloride channels: Emerging pathophysiology of Bartter syndrome type 3. American Journal of Physiology-Renal Physiology 308 (12), S. F1324 - F1334 (2015)
106.
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Binding affinities controlled by shifting conformational equilibria: Opportunities and limitations. Biophysical Journal 108 (10), S. 2585 - 2590 (2015)
107.
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Pmx: Automated protein structure and topology generation for alchemical perturbations. Journal of Computational Chemistry 36 (5), S. 348 - 354 (2015)
108.
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Mechanisms of anion conduction by coupled glutamate transporters. Cell 160 (3), S. 542 - 553 (2015)
109.
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Population shuffling of protein conformations. Angewandte Chemie International Edition 54 (1), S. 207 - 210 (2015)
110.
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Ion permeation in K+ channels occurs by direct Coulomb knock-on. Science 345 (6207), S. 352 - 355 (2014)
111.
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A designed conformational shift to control protein binding specificity. Angewandte Chemie International Edition 53 (39), S. 10367 - 10371 (2014)
112.
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Spontaneous aggregation of the insulin-derived steric zipper peptide VEALYL results in different aggregation forms with common features. Journal of Molecular Biology 426 (2), S. 362 - 376 (2014)
113.
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Quantifying artifacts in Ewald simulations of inhomogeneous systems with a net charge. Journal of Chemical Theory and Computation 10 (1), S. 381 - 390 (2014)
114.
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Phosphorylation drives a dynamic switch in serine/arginine-rich proteins. Structure 21 (12), S. 2162 - 2174 (2013)
115.
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Computational analysis of local membrane properties. Journal of Computer-Aided Molecular Design 27 (10), S. 845 - 858 (2013)
116.
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How the dynamics of the metal-binding loop region controls the acid transition in cupredoxins. Biochemistry 52 (42), S. 7397 - 7404 (2013)
117.
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Collective dynamics underlying allosteric transitions in hemoglobin. PLoS Computational Biology 9 (9), e1003232 (2013)
118.
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Phosphorylation of rat aquaporin-4 at Ser111 is not required for channel gating. Glia 61 (7), S. 1101 - 1112 (2013)
119.
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Probing the energy landscape of activation gating of the bacterial potassium channel KcsA. PLoS Computational Biology 9 (5), e1003058 (2013)
120.
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The identification of novel, high affinity AQP9 inhibitors in an intracellular binding site. Molecular Membrane Biology 30 (3), S. 246 - 260 (2013)
121.
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Crystal structure and functional mechanism of a human antimicrobial membrane channel. Proceedings of the National Academy of Sciences of the United States of America 110 (12), S. 4586 - 4591 (2013)
122.
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Discovery of novel human aquaporin-1 blockers. ACS Chemical Biology 8 (1), S. 249 - 256 (2013)
123.
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Optimal superpositioning of flexible molecule ensemble. Biophysical Journal 104 (1), S. 196 - 207 (2013)
124.
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Ubiquitin dynamics in complexes reveal molecular recognition mechanisms beyond induced fit and conformational selection. PLoS Computational Biology 8 (10), e1002704 (2012)
125.
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Beta-barrel mobility underlies closure of the voltage-dependent anion channel. Structure 20 (9), S. 1540 - 1549 (2012)
126.
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Partial least squares functional mode analysis: Application to the membrane proteins AQP1, Aqy1 and CLC-ec1. Biophysical Journal 103 (4), S. 786 - 796 (2012)
127.
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Driving forces and structural determinants of steric zipper peptide oligomer formation elucidated by atomistic simulations. Journal of Molecular Biology 421 (2-3), S. 390 - 416 (2012)
128.
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Molecular dynamics in principal component space. Journal of Physical Chemistry B 116 (29), S. 8350 - 8357 (2012)
129.
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A molecular switch driving inactivation in the cardiac K+ channel hERG. PLoS One 7 (7), e41023 (2012)
130.
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New soft-core potential function for molecular dynamics based alchemical free energy calculations. Journal of Chemical Theory and Computation 8 (7), S. 2373 - 2382 (2012)
131.
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Molecular driving forces defining lipid positions around aquaporin-0. Proceedings of the National Academy of Sciences of the United States of America 109 (25), S. 9887 - 9892 (2012)
132.
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Design of peptide-membrane interactions to modulate single-file water transport through modified gramicidin channels. Biophysical Journal 103 (8), S. 1698 - 1705 (2012)
133.
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Identification of selective inhibitors of the potassium channel Kv1.1–1.2(3) by high-throughput virtual screening and automated patch clamp. ChemMedChem 7 (10), S. 1775 - 1783 (2012)
134.
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Aquaporin-9 protein is the primary route of hepatocyte glycerol uptake for glycerol gluconeogenesis in mice. Journal of Biological Chemistry 286 (52), S. 44319 - 44325 (2011)
135.
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Kinetics of conformational sampling in ubiquitin. Angewandte Chemie-International Edition 50 (48), S. 11437 - 11440 (2011)
136.
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Towards computional specificity screening of DNA-binding proteins. Nucleic Acids Research 39 (19), S. 8281 - 8290 (2011)
137.
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Computational Electrophysiology: The molecular dynamics of ion channel Permeation and selectivity in atomistic detail. Biophysical Journal 101 (4), S. 809 - 817 (2011)
138.
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Computer simulations of structure-activity relationships for hERG channel blockers. Biochemistry 50 (27), S. 6146 - 6156 (2011)
139.
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Comment on “Molecular selectivity in aquaporin channels studied by the 3D-RISM theory”. The Journal of Physical Chemistry B 115 (25), S. 8364 - 8366 (2011)
140.
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Mapping the conformational dynamics and pathways of spontaneous steric zipper peptide oligomerization. Plos One 6 (5), e19129 (2011)
141.
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A decade of debate: Significance of CO2 permeation through membrane channels still controversial. Chemphyschem 12 (5), S. 1021 - 1022 (2011)
142.
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Functional dynamics in the voltage-dependent anion channel. Proceedings of the National Academy of Sciences of the United States of America 107 (52), S. 22546 - 22551 (2010)
143.
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Voltage-regulated water flux through aquaporin channels in silico. Biophysical Journal 99 (12), S. L97 - L99 (2010)
144.
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g_wham-A free weighted histogram analysis implementation including robust error and autocorrelation estimates. Journal of Chemical Theory and Computation 6 (12), S. 3713 - 3720 (2010)
145.
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Binding of glutamate to the umami receptor. Biophysical Chemistry 152 (1-3), S. 139 - 144 (2010)
146.
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Potentials of mean force and permeabilities for carbon dioxide, ammonia, and water flux across a Rhesus protein channel and lipid membranes. Journal of American Chemical Society 132 (38), S. 13251 - 13263 (2010)
147.
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Scrutinizing molecular mechanics force fields on the submicrosecond timescale with NMR data. Biophysical Journal 99 (2), S. 647 - 655 (2010)
148.
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Protein thermostability calculations using alchemical free energy simulations. Biophysical Journal 98 (10), S. 2309 - 2316 (2010)
149.
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Spontaneous quaternary and tertiary T-R transitions of human hemoglobin in molecular dynamics simulation. PLoS Computational Biology 6, e1000774 (2010)
150.
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Ligand docking and binding site analysis with PyMOL and Autodock/Vina. Journal of Computer-Aided Molecular Design 24 (5), S. 417 - 422 (2010)