Publications (MPG.PuRe)

200.

Journal Article

Kaptan, S.; Assentoft, M.; Schneider, H. P.; Fenton, R. A.; Deitmer, J. W.; MacAulay, N.; de Groot, B. L.: H95 is a pH-dependent gate in Aquaporin 4. Structure 23 (12), pp. 2309 - 2318 (2015)

MPG.PuRe

201.

Journal Article

Rose, A. S.; Zachariae, U.; Grubmüller, H.; Hofmann, K. P.; Scheerer, P.; Hildebrand, W.: Role of structural dynamics at the receptor G protein interface for signal transduction. PLOS One 10 (11), e0143399 (2015)

MPG.PuRe

202.

Journal Article

Rauscher, S.; Gapsys, V.; Gajda, M. J.; Zweckstetter, M.; de Groot, B. L.; Grubmüller, H.: Structural ensembles of intrinsically disordered proteins depend strongly on force field: A comparison to experiment. Journal of Chemical Theory and Computation 11 (11), pp. 5513 - 5524 (2015)

MPG.PuRe

203.

Journal Article

Gapsys, V.; Narayanan, R. L.; Xiang, S.; de Groot, B. L.; Zweckstetter, M.: Improved validation of IDP ensembles by one-bond Cα-Hα scalar couplings. Journal of Biomolecular NMR 63 (3), pp. 299 - 307 (2015)

MPG.PuRe

204.

Journal Article

Osadnik, H.; Schöpfel, M.; Heidrich, E.; Mehner, D.; Lilie, H.; Parthier, C.; Risselada, H. J.; Grubmüller, H.; Brüser, T.; Stubbs , M. T.: PspF-binding domain PspA1-144 and the PspA·F complex: New insights into the coiled-coil-dependent regulation of AAA+ proteins. Molecular Microbiology 98 (4), pp. 743 - 759 (2015)

MPG.PuRe

205.

Journal Article

Kutzner, C.; Páll, S.; Fechner, M.; Esztermann, A.; de Groot, B.; Grubmüller, H.: Best bang for your buck: GPU nodes for GROMACS biomolecular simulations. Journal of Computational Chemistry 36 (26), pp. 1990 - 2008 (2015)

MPG.PuRe

206.

Journal Article

Linser, R.; Salvi, N.; Briones, R.; Rovo, P.; de Groot, B. L.; Wagner, G.: 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), pp. 12390 - 12395 (2015)

MPG.PuRe

207.

Journal Article

Bock, L. V.; Blau, C.; Vaiana, A. C.; Grubmüller, H.: Dynamic contact network between ribosomal subunits enables rapid large-scale rotation during spontaneous translocation. Nucleic Acids Research 43 (14), pp. 6747 - 6760 (2015)

MPG.PuRe

208.

Journal Article

Kumar, R.; Grubmüller, H.: do_x3dna: A tool to analyze structural fluctuations of dsDNA or dsRNA from molecular dynamics simulations. Bioinformatics 31 (15), pp. 2583 - 2585 (2015)

MPG.PuRe

209.

Journal Article

Halder, K.; Dölker, N.; Van, Q.; Gregor, I.; Dickmanns, A.; Baade, I.; Kehlenbach, R. H.; Ficner, R.; Enderlein, J.; Grubmüller, H. et al.; Neumann, H.: MD simulations and FRET reveal an environment: Sensitive conformational plasticity of Importin-beta. Biophysical Journal 109 (2), pp. 277 - 286 (2015)

MPG.PuRe

210.

Journal Article

Kutzner, C.; Páll, S.; Fechner, M.; Esztermann, A.; De Groot, B.; Grubmueller, H.: Best bang for your buck: GPU nodes for GROMACS biomolecular simulations. arXiv, 1507.00898v1 (2015)

MPG.PuRe

pre-print

211.

Journal Article

Godec, A.; Metzler, R.: Signal focusing through active transport. Physical Review E 92 (1), 010701(R) (2015)

MPG.PuRe

212.

Journal Article

Krüsemann, H.; Godec, A.; Metzler, R.: Ageing first passage time density in continuous time random walks and quenched energy landscapes. Journal of Physics A: Mathematical and Theoretical 48 (28), 285001 (2015)

MPG.PuRe

213.

Journal Article

Andrini, O.; Keck, M.; Briones, R.; Lourdel, S.; Vargas-Poussou, R.; Teulon, J.: ClC-K chloride channels: Emerging pathophysiology of Bartter syndrome type 3. American Journal of Physiology-Renal Physiology 308 (12), pp. F1324 - F1334 (2015)

MPG.PuRe

214.

Journal Article

Godec, A.; Metzler, R.: Optimization and universality of Brownian search in a basic model of quenched heterogeneous media. Physical Review E 91 (5), 052134 (2015)

MPG.PuRe

215.

Journal Article

Michielssens, S.; de Groot, B. L.; Grubmüller, H.: Binding affinities controlled by shifting conformational equilibria: Opportunities and limitations. Biophysical Journal 108 (10), pp. 2585 - 2590 (2015)

MPG.PuRe

216.

Journal Article

Fischer, N.; Neumann, P.; Konevega, A. L.; Bock, L. V.; Ficner, R.; Rodnina, M. V.; Stark, H.: Structure of the E. coli ribosome–EF-Tu complex at <3 Å resolution by Cs-corrected cryo-EM. Nature 520 (7548), pp. 567 - 570 (2015)

MPG.PuRe

217.

Journal Article

Papadopoulos, T.; Schemm, R.; Grubmüller, H.; Brose, N.: Lipid binding defects and perturbed synaptogenic activity of a Collybistin R290H mutant that causes epilepsy and intellectual disability. Journal of Biological Chemistry 290 (13), pp. 8256 - 8270 (2015)

MPG.PuRe

218.

Journal Article

Taubert, J.; Hou, B.; Risselada, H. J.; Mehner, D.; Lünsdorf, H.; Grubmüller, H.; Brüser, T.: TatBC-independent TatA/Tat substrate interactions contribute to transport efficiency. PLOS One 10 (3), e0119761 (2015)

MPG.PuRe

219.

Journal Article

Gapsys, V.; Michielssens, S.; Seeliger, D.; de Groot, B. L.: Pmx: Automated protein structure and topology generation for alchemical perturbations. Journal of Computational Chemistry 36 (5), pp. 348 - 354 (2015)

MPG.PuRe

220.

Journal Article

Milovanovic, D.; Honigmann, A.; Koike, S.; Göttfert, F.; Pahler, G.; Junius, M.; Müller, S.; Diederichsen, U.; Janshoff, A.; Grubmüller, H. et al.; Risselada, H. J.; Eggeling, C.; Hell, S. W.; van den Bogaart, G.; Jahn, R.: Hydrophobic mismatch sorts SNARE proteins into distinct membrane domains. Nature Communications 6, 5984 (2015)

MPG.PuRe

221.

Journal Article

Machtens, J. P.; Kortzak, D.; Lansche, C.; Leinenweber, A.; Kilian, P.; Begemann, B.; Zachariae, U.; Ewers, D.; de Groot, B. L.; Briones, R. et al.; Fahlke, C.: Mechanisms of anion conduction by coupled glutamate transporters. Cell 160 (3), pp. 542 - 553 (2015)

MPG.PuRe

222.

Journal Article

Smith, C. A.; Ban, D.; Pratihar, S.; Giller, K.; Schwiegk, C.; de Groot, B. L.; Becker, S.; Griesinger, C.; Lee, D.: Population shuffling of protein conformations. Angewandte Chemie International Edition 54 (1), pp. 207 - 210 (2015)

MPG.PuRe

223.

Journal Article

Wiederschein, F.; Vöhringer-Martinez, E.; Beinsen, A.; Postberg, F.; Schmidt, J.; Srama, R.; Stolz, F.; Grubmüller, H.; Abel, B.: Charge separation and isolation in strong water droplet impacts. Physical Chemistry Chemical Physics 17 (10), pp. 6858 - 6864 (2015)

MPG.PuRe

224.

Journal Article

Graen, T.; Höfling, M.; Grubmüller, H.: AMBER-DYES: Characterization of charge fluctuations and force field parameterization of fluorescent dyes for molecular dynamics simulations. Journal of Chemical Theory and Computation 10 (12), pp. 5505 - 5512 (2014)

MPG.PuRe

ZIP

225.

Journal Article

Risselada, H. J.; Smirnova, Y.; Grubmüller, H.: Free energy landscape of rim-pore expansion in membrane fusion. Biophysical Journal 107 (10), pp. 2287 - 2295 (2014)

MPG.PuRe

226.

Journal Article

Godec, A.; Chechkin, A. V.; Barkai, E.; Kantz, H.; Metzler, R.: Localisation and universal fluctuations in ultraslow diffusion processes. Journal of Physics A: Mathematical and Theoretical 47 (49), 492002 (2014)

MPG.PuRe

227.

Journal Article

Köpfer, D.; Song, C.; Gruene, T.; Sheldrick, G. M.; Zachariae, U.; de Groot, B. L.: Ion permeation in K+ channels occurs by direct Coulomb knock-on. Science 345 (6207), pp. 352 - 355 (2014)

MPG.PuRe

228.

Journal Article

Vöhringer-Martinez, E.; Link, O.; Lugovoy, E.; Siefermann, K. R.; Wiederschein, F.; Grubmüller, H.; Abel, B.: Hydrogen bond dynamics of superheated water and methanol by ultrafast IR-pump and EUV-photoelectron probe spectroscopy. Physical Chemistry Chemical Physics 16 (36), pp. 19365 - 19375 (2014)

MPG.PuRe

229.

Journal Article

Godec, A.; Bauer, M.; Metzler, R.: Collective dynamics effect transient subdiffusion of inert tracers in flexible gel networks. New Journal of Physics 16, 092002 (2014)

MPG.PuRe

230.

Journal Article

Michielssens, S.; Peters, J. H.; Ban, D.; Pratihar, S.; Seeliger, D.; Sharma, M.; Giller, K.; Sabo, T. M.; Becker, S.; Lee, D. et al.; Griesinger, C.; de Groot, B. L.: A designed conformational shift to control protein binding specificity. Angewandte Chemie International Edition 53 (39), pp. 10367 - 10371 (2014)

MPG.PuRe

231.

Journal Article

Rose, A. S.; Elgeti, M.; Zachariae, U.; Grubmüller, H.; Hofmann, K. P.; Scheerer, P.; Hildebrand, P. W.: Position of transmembrane Helix 6 determines receptor G protein coupling specificity. Journal of the American Chemical Society 136 (32), pp. 11244 - 11247 (2014)

MPG.PuRe

232.

Journal Article

Walczak, M.; Grubmüller, H.: Bayesian orientation estimate and structure information from sparse single-molecule x-ray diffraction images. Physical Review E 90 (2), 022714 (2014)

MPG.PuRe

233.

Journal Article

Risselada, H. J.; Bubnis, G.; Grubmüller, H.: Expansion of the fusion stalk and its implication for biological membrane fusion. Proceedings of the National Academy of Sciences of the United States of America 111 (30), pp. 11043 - 11048 (2014)

MPG.PuRe

234.

Journal Article

Wolf, M. G.; Grubmüller, H.; Groenhof, G.: Anomalous surface diffusion of protons on lipid membranes. Biophysical Journal 107 (1), pp. 76 - 87 (2014)

MPG.PuRe

235.

Journal Article

Czub, J.; Grubmüller, H.: Rotation triggers nucleotide-independent conformational transition of the empty beta subunit of F-1-ATPase. The Journal of the American Chemical Society 136 (10), pp. 6960 - 6968 (2014)

MPG.PuRe

236.

Journal Article

Krüsemann, H.; Godec, A.; Metzler, R.: First-passage statistics for aging diffusion in systems with annealed and quenched disorder. Physical Review E 89 (4), 040101(R) (2014)

MPG.PuRe

237.

Journal Article

Wolf, M. G.; Groenhof, G.: Explicit proton transfer in classical molecular dynamics simulations. Journal of Computational Chemistry 35 (8), pp. 657 - 671 (2014)

MPG.PuRe

238.

Journal Article

Kumar, R.; Grubmüller, H.: Elastic properties and heterogeneous stiffness of the Phi29 motor connector channel. Biophysical Journal 106 (6), pp. 1338 - 1348 (2014)

MPG.PuRe

239.

Journal Article

Matthes, D.; Daebel, V.; Meyenberg, K.; Riedel, D.; Heim, G.; Diederichsen, U.; Lange, A.; De Groot, B. L.: Spontaneous aggregation of the insulin-derived steric zipper peptide VEALYL results in different aggregation forms with common features. Journal of Molecular Biology 426 (2), pp. 362 - 376 (2014)

MPG.PuRe

240.

Journal Article

Bauer, M.; Godec, A.; Metzler, R.: Diffusion of finite-size particles in two-dimensional channels with random wall configurations. Physical Chemistry Chemical Physics 16 (13), pp. 6118 - 6128 (2014)

MPG.PuRe

241.

Journal Article

Hub, J. S.; de Groot, B. L.; Grubmüller, H.; Groenhof, G.: Quantifying artifacts in Ewald simulations of inhomogeneous systems with a net charge. Journal of Chemical Theory and Computation 10 (1), pp. 381 - 390 (2014)

MPG.PuRe

242.

Journal Article

Hub, J. S.; Wolf, M. G.; Caleman, C.; Maaren, P. J.; Groenhof, G.; van der Spoel, D.: Thermodynamics of hydronium and hydroxide surface solvation. Chemical Science 5 (5), pp. 1745 - 1749 (2014)

MPG.PuRe

243.

Journal Article

Smirnova, Y. G.; Aeffner, S.; Risselada, H. J.; Salditt, T.; Marrink, S. J.; Müller, M.; Knecht, V.: Interbilayer repulsion forces between tension-free lipid bilayers from simulation. Soft Matter 9 (45), pp. 10705 - 10718 (2013)

MPG.PuRe

244.

Journal Article

Xiang, S. Q.; Gapsys, V.; Kim, H. Y.; Bessonov, S.; Hsiao, H. H.; Möhlmann, S.; Klaukien, V.; Ficner, R.; Becker, S.; Urlaub, H. et al.; Lührmann, R.; de Groot, B.; Zweckstetter, M.: Phosphorylation drives a dynamic switch in serine/arginine-rich proteins. Structure 21 (12), pp. 2162 - 2174 (2013)

MPG.PuRe

245.

Journal Article

Blau, C.; Grubmüller, H.: g_contacts: Fast contact search in bio-molecular ensemble data. Computer Physics Communications 184 (12), pp. 2856 - 2859 (2013)

MPG.PuRe

246.

Journal Article

Bock, L. V.; Blau, C.; Schröder, G. F.; Davydov, I. I.; Fischer, N.; Stark, H.; Rodnina, M. V.; Vaiana, A. C.; Grubmüller, H.: Energy barriers and driving forces in tRNA translocation through the ribosome. Nature Structural and Molecular Biology 20 (12), pp. 1390 - 1396 (2013)

MPG.PuRe

247.

Journal Article

Gapsys, V.; de Groot, B. L.; Briones, R.: Computational analysis of local membrane properties. Journal of Computer-Aided Molecular Design 27 (10), pp. 845 - 858 (2013)

MPG.PuRe

248.

Journal Article

Paltrinieri, L.; Borsari, M.; Battistuzzi, G.; Sola, M.; Dennison, C.; de Groot, B. L.; Corni, S.; Bortolotti, C. A.: How the dynamics of the metal-binding loop region controls the acid transition in cupredoxins. Biochemistry 52 (42), pp. 7397 - 7404 (2013)

MPG.PuRe

249.

Journal Article

Vesper, M. D.; de Groot, B. L.: Collective dynamics underlying allosteric transitions in hemoglobin. PLoS Computational Biology 9 (9), e1003232 (2013)

MPG.PuRe

250.

Journal Article

Bennett, W. F. D.; Chen, A. W.; Donnini, S.; Groenhof, G.; Tieleman, D. P.: Constant pH simulations with the coarse-grained MARTINI model—Application to oleic acid aggregates. Canadian Journal of Chemistry 91 (9), pp. 839 - 846 (2013)

MPG.PuRe

251.

Journal Article

Godec, A.; Smith, J. C.; Merzel, F.: Soft collective fluctuations governing hydrophobic association. Physical Review Letters 111 (12-20), 127801 (2013)

MPG.PuRe

252.

Journal Article

Li, W.; Edwards, S. A.; Lu, L.; Kubar, T.; Patil, S. P.; Grubmüller, H.; Groenhof, G.; Gräter, F.: Force distribution analysis of mechanochemically reactive dimethylcyclobutene. ChemPhysChem 14 (12), pp. 2687 - 2697 (2013)

MPG.PuRe

253.

Journal Article

Doelker, N.; Blanchet, C. E.; Voss, B.; Haselbach, D.; Kappel, C.; Monecke, T.; Svergun, D. I.; Stark, H.; Ficner, R.; Zachariae, U. et al.; Grubmüller, H.; Dickmanns, A.: Structural determinants and mechanism of mammalian CRM1 allostery. Structure 21 (8), pp. 1350 - 1360 (2013)

MPG.PuRe

254.

Journal Article

Godec, A.; Metzler, R.: Linear response, fluctuation-dissipation, and finite-system-size effects in superdiffusion. Physical Review E 88 (1), 012116 (2013)

MPG.PuRe

255.

Journal Article

Assentoft, M.; Kaptan, S.; Fenton, R. A.; Hua, S. Z.; de Groot, B. L.; MacAulay, N.: Phosphorylation of rat aquaporin-4 at Ser111 is not required for channel gating. Glia 61 (7), pp. 1101 - 1112 (2013)

MPG.PuRe

256.

Journal Article

Meyer, T.; Gabelica, V.; Grubmüller, H.; Orozco, M.: Proteins in the gas phase. Wiley Interdisciplinary Reviews: Computational Molecular Science 3 (4), pp. 408 - 425 (2013)

MPG.PuRe

257.

Journal Article

Brandani, G. B.; Schor, M.; MacPhee, C. E.; Grubmüller, H.; Zachariae, U.; Marenduzzo, D.: Quantifying disorder through conditional entropy: An application to fluid mixing. PLoS One 8 (6), e65617 (2013)

MPG.PuRe

258.

Journal Article

Lindner, T.; de Groot, B. L.; Stary-Weinzinger, A.: Probing the energy landscape of activation gating of the bacterial potassium channel KcsA. PLoS Computational Biology 9 (5), e1003058 (2013)

MPG.PuRe

259.

Journal Article

Wacker, S.; Aponte-Santamaria, C. A.; Kjellbom, P.; Nielsen, S.; de Groot, B. L.; Rützler, M.: The identification of novel, high affinity AQP9 inhibitors in an intracellular binding site. Molecular Membrane Biology 30 (3), pp. 246 - 260 (2013)

MPG.PuRe

260.

Journal Article

Inhester, L.; Groenhof, G.; Grubmüller, H.: Core hole screening and decay rates of double core ionized first row hydrides. The Journal of Chemical Physics 138 (16), 164304 (2013)

MPG.PuRe

261.

Journal Article

Vukovic, L.; Burmeister, C. F.; Kral, P.; Groenhof, G.: Control mechanisms of photoisomerization in protonated Schiff bases. The Journal of Physical Chemistry Letters 4 (6), pp. 1005 - 1011 (2013)

MPG.PuRe

262.

Journal Article

Song, C.; Weichbrodt, C.; Salnikov, E.; Dynowski, M.; Forsberg, B.; Bechinger, B.; Steinem, C.; de Groot, B. L.; Zachariae, U.; Zeth, K.: 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), pp. 4586 - 4591 (2013)

MPG.PuRe

263.

Journal Article

Seeliger, D.; Zapater, C.; Krenc, D.; Haddoub, R.; Flitsch, S.; Beitz, E.; Cerdà, J.; De Groot, B. L.: Discovery of novel human aquaporin-1 blockers. ACS Chemical Biology 8 (1), pp. 249 - 256 (2013)

MPG.PuRe

264.

Journal Article

Monecke, T.; Haselbach, D.; Voß, D.; Russek, A.; Neumann, P.; Thomson, E.; Hurt, E.; Zachariae, U.; Stark, H.; Grubmüller, H. et al.; Dickmanns, A.; Ficner, R.: Structural basis for cooperativity of CRM1 export complex formation. Proceedings of the National Academy of Sciences of the United States of America 110 (3), pp. 960 - 965 (2013)

MPG.PuRe

265.

Journal Article

Godec, A.; Metzler, R.: Finite-time effects and ultraweak ergodicity breaking in superdiffusive dynamics. Physical Review Letters 110 (2), 020603 (2013)

MPG.PuRe

266.

Journal Article

Gapsys, V.; de Groot, B. L.: Optimal superpositioning of flexible molecule ensemble. Biophysical Journal 104 (1), pp. 196 - 207 (2013)

MPG.PuRe

267.

Journal Article

Hoefling, M.; Grubmüller, H.: In silico FRET from simulated dye dynamics. Computer physics communications 184 (3), pp. 841 - 852 (2013)

MPG.PuRe

268.

Journal Article

Honigmann, A.; van den Bogaart, G.; Iraheta, E.; Risselada, H. J.; Milovanovic, D.; Müller, V.; Müller, S.; Diederichsen, U.; Fasshauer, D.; Grubmüller, H. et al.; Hell, S. W.; Eggeling, C.; Kühnel, K.; Jahn, R.: Phosphatidylinositol 4,5-bisphosphate clusters act as molecular beacons for vesicle recruitment. Nature Structural and Molecular Biology 20, pp. 679 - 686 (2013)

MPG.PuRe

269.

Journal Article

Wolf, M. G.; Groenhof, G.: Evaluating nonpolarizable nucleic acid force fields: A systematic comparison of the nucleobases hydration free energies and water-chloroform partition coefficients. Journal of Computational Chemistry 33 (28), pp. 2225 - 2232 (2012)

MPG.PuRe

270.

Journal Article

Godec, A.; Merzel, F.: Physical origin underlying the entropy loss upon hydrophobic hydration. Journal of the American Chemical Society 134 (42), pp. 17575 - 17581 (2012)

MPG.PuRe

271.

Journal Article

Peters, J. H.; de Groot, B. L.: Ubiquitin dynamics in complexes reveal molecular recognition mechanisms beyond induced fit and conformational selection. PLoS Computational Biology 8 (10), e1002704 (2012)

MPG.PuRe

272.

Journal Article

Beissner, M.; Dutertre, S.; Schemm, R.; Danker, T.; Sporning, A.; Grubmüller, H.; Nicke, A.: Efficient binding of 4/7 α-conotoxins to nicotinic α4β2 receptors is prevented by Arg185 and Pro195 in the α4 subunit. Molecular Pharmacology 82 (4), pp. 711 - 718 (2012)

MPG.PuRe

273.

Journal Article

Zachariae, U.; Schneider, R.; Briones, R.; Gattin, Z.; Demers, J. P.; Giller, K.; Maier, E.; Zweckstetter, M.; Griesinger, C.; Becker, S. et al.; Benz, R.; de Groot, B. L.; Lange, A.: Beta-barrel mobility underlies closure of the voltage-dependent anion channel. Structure 20 (9), pp. 1540 - 1549 (2012)

MPG.PuRe

274.

Journal Article

Krivobokova, T.; Briones, R.; Hub, J. S.; Munk, A.; de Groot, B. L.: Partial least squares functional mode analysis: Application to the membrane proteins AQP1, Aqy1 and CLC-ec1. Biophysical Journal 103 (4), pp. 786 - 796 (2012)

MPG.PuRe

275.

Journal Article

Sieben, C.; Kappel, C.; Zhu, R.; Wozniak, A.; Rankl, C.; Hinterdorfer, P.; Grubmüller, H.; Herrmann, A.: Influenza virus binds its host cell using multiple dynamic interactions. Proceedings of the National Academy of Sciences of the United States of America 106 (34), pp. 13626 - 13631 (2012)

MPG.PuRe

276.

Journal Article

Matthes, D.; Gapsys, V.; de Groot, B. L.: Driving forces and structural determinants of steric zipper peptide oligomer formation elucidated by atomistic simulations. Journal of Molecular Biology 421 (2-3), pp. 390 - 416 (2012)

MPG.PuRe

277.

Journal Article

Michielssens, S.; van Erp, T. S.; Kutzner, C.; Ceulemans, A.; de Groot, B. L.: Molecular dynamics in principal component space. Journal of Physical Chemistry B 116 (29), pp. 8350 - 8357 (2012)

MPG.PuRe

278.

Journal Article

Köpfer, D.; Hahn, U.; Ohmert, I.; Vriend, G.; Pongs, O.; de Groot, B. L.; Zachariae, U.: A molecular switch driving inactivation in the cardiac K+ channel hERG. PLoS One 7 (7), e41023 (2012)

MPG.PuRe

279.

Journal Article

Gapsys, V.; Seeliger, D.; de Groot, B. L.: New soft-core potential function for molecular dynamics based alchemical free energy calculations. Journal of Chemical Theory and Computation 8 (7), pp. 2373 - 2382 (2012)

MPG.PuRe

280.

Journal Article

Risselada, H. J.; Marelli, G.; Fuhrmans, M.; Smirnova, Y. G.; Grubmüller, H.; Marrink, S. J.; Müller , M.: Line-tension controlled mechanism for influenza fusion. PLoS One 7 (6), e38302 (2012)

MPG.PuRe

281.

Journal Article

Hensen, U.; Meyer, T.; Haas, J.; Rex, R.; Vriend, G.; Grubmüller, H.: Exploring protein dynamics space: The dynasome as the missing link between protein structure and function. PLoS One 7 (5), e33931 (2012)

MPG.PuRe

282.

Journal Article

Pool, R.; Heringa, J.; Höfling, M.; Schulz, R.; Smith, J. C.; Feenstra, K. A.: Enabling grand-canonical Monte Carlo: Extending the flexibility of GROMACS through the GromPy python interface module. Journal of Computational Chemistry 33 (12), pp. 1207 - 1214 (2012)

MPG.PuRe

283.

Journal Article

Risselada, H. J.; Grubmuller, H.: How SNARE molecules mediate membrane fusion: Recent insights from molecular simulations. Current Opinion in Structural Biology 22 (2), pp. 187 - 196 (2012)

MPG.PuRe

284.

Journal Article

Znidarsic, A.; Godec, A.; Gaberscek , M.: pH-based one pot synthesis of biocompatible olive shaped inorganic particles. Materials Research Bulletin 47 (4), pp. 967 - 973 (2012)

MPG.PuRe

285.

Journal Article

Buelens, F. P.; Grubmüller, H.: Linear-scaling soft-core scheme for alchemical free energy calculations. Journal of Computational Chemistry 33 (1), pp. 25 - 33 (2012)

MPG.PuRe

286.

Journal Article

Aponte-Santamaria, C. A.; Briones, R.; Schenk, A. D.; Walz, T.; de Groot, B. L.: Molecular driving forces defining lipid positions around aquaporin-0. Proceedings of the National Academy of Sciences of the United States of America 109 (25), pp. 9887 - 9892 (2012)

MPG.PuRe

287.

Journal Article

Boggio-Pasqua, M.; Burmeister, C.; Robb, M. A.; Groenhof, G.: Photochemical reactions in biological systems: probing the effect of the environment by means of hybrid quantum chemistry/molecular mechanics simulations. Physical Chemistry Chemical Physics 14 (22), pp. 7912 - 7928 (2012)

MPG.PuRe

288.

Journal Article

Inhester, L.; Burmeister, C.; Groenhof, G.; Grubmuller, H.: Auger spectrum of a water molecule after single and double core ionization. Journal of Chemical Physics 136 (14), 144304 (2012)

MPG.PuRe

289.

Journal Article

Kappel, C.; Doelker, N.; Kumar , R.; Grubmüller, H.: Universal relaxation governs the nonequilibrium elasticity of biomolecules. Physical Review Letters 109 (11), 118304 (2012)

MPG.PuRe

290.

Journal Article

Portella, G.; Polupanow, T.; Zocher, F.; Boytsov, D. A.; Pohl, P.; Diederichsen, U.; de Groot, B. L.: Design of peptide-membrane interactions to modulate single-file water transport through modified gramicidin channels. Biophysical Journal 103 (8), pp. 1698 - 1705 (2012)

MPG.PuRe

291.

Journal Article

Seeliger, D.; Soeroes, S.; Klingberg, R.; Schwarzer, D.; Grubmüller, H.; Fischle, W.: Quantitative assessment of protein interaction with methyl-lysine analogues by hybrid computational and experimental approaches. ACS Chemical Biology 7 (1), pp. 150 - 154 (2012)

MPG.PuRe

292.

Journal Article

Ukmar, T.; Maver, U.; Planinsek, O.; Pintar, A.; Kaucic, V.; Godec, A.; Gaberscek, M.: Guest-host van der Waals interactions decisively affect the molecular transport in mesoporous media. Journal of Materials Chemistry 22 (3), pp. 1112 - 1120 (2012)

MPG.PuRe

293.

Journal Article

Wacker, S. J.; Jurkowski, W.; Simmons, K. J.; Fishwick, C. W. G.; Johnson, A. P.; Madge, D.; Lindahl, E.; Rolland, J. F.; de Groot, B. L.: 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), pp. 1775 - 1783 (2012)

MPG.PuRe

294.

Journal Article

Jelen, S.; Wacker, S.; Aponte-Santamaria, C. A.; Skott, M.; Rojek, A.; Johanson, U.; Kjellbom, P.; Nielsen, S.; de Groot, B. L.; Ruetzler, M.: Aquaporin-9 protein is the primary route of hepatocyte glycerol uptake for glycerol gluconeogenesis in mice. Journal of Biological Chemistry 286 (52), pp. 44319 - 44325 (2011)

MPG.PuRe

295.

Journal Article

Godec, A.; Smith, J. C.; Merzel, F.: Increase of both order and disorder in the first hydration shell with increasing solute polarity. Physical Review Letters 107 (26), 267801 (2011)

MPG.PuRe

296.

Journal Article

Ban, D.; Funk, M.; Gulich, R.; Egger, D.; Sabo, T. M.; Walter, K. F. A.; Fenwick, R. B.; Giller, K.; Pichierri, F.; de Groot, B. L. et al.; Lange, O. F.; Grubmüller, H.; Salvatella, X.; Wolf, M.; Loidl, A.; Kree, R.; Becker, S.; Lakomek, N. A.; Lee, D.; Lunkenheimer, P.; Griesinger, C.: Kinetics of conformational sampling in ubiquitin. Angewandte Chemie-International Edition 50 (48), pp. 11437 - 11440 (2011)

MPG.PuRe

297.

Journal Article

Lopez, M.; Vu, H.; Wang, C. K.; Wolf, M. G.; Groenhof, G.; Innocenti, A.; Supuran, C. T.; Poulsen, S. A.: Promiscuity of carbonic anhydrase II. Unexpected ester hydrolysis of carbohydrate-based sulfamate inhibitors. Journal of the American Chemical Society 133 (45), pp. 18452 - 18462 (2011)

MPG.PuRe