Publications (MPG.PuRe)

299.

Journal Article

Seeliger, D.; Buelens, F. P.; Götte, M.; de Groot, B. L.; Grubmüller, H.: Towards computional specificity screening of DNA-binding proteins. Nucleic Acids Research 39 (19), pp. 8281 - 8290 (2011)

MPG.PuRe

300.

Journal Article

Kutzner, C.; Grubmüller, H.; de Groot, B. L.; Zachariae, U.: Computational Electrophysiology: The molecular dynamics of ion channel Permeation and selectivity in atomistic detail. Biophysical Journal 101 (4), pp. 809 - 817 (2011)

MPG.PuRe

301.

Journal Article

de Jong, D. H.; Schaefer, L. V.; de Vries, A. H.; Marrink, S. J.; Berendsen, H. J. C.; Grubmüller, H.: Determining equilibrium constants for dimerization reactions from molecular dynamics simulations. Journal of Computational Chemistry 32 (9), pp. 1919 - 1928 (2011)

MPG.PuRe

302.

Journal Article

Boukharta, L.; Keranen, H.; Stary-Weinzinger, A.; Wallin, G.; de Groot, B. L.; Aqvist, J.: Computer simulations of structure-activity relationships for hERG channel blockers. Biochemistry 50 (27), pp. 6146 - 6156 (2011)

MPG.PuRe

303.

Journal Article

Hub, J. S.; de Groot, B. L.: Comment on “Molecular selectivity in aquaporin channels studied by the 3D-RISM theory”. The Journal of Physical Chemistry B 115 (25), pp. 8364 - 8366 (2011)

MPG.PuRe

304.

Journal Article

Boggio-Pasqua, M.; Groenhof, G.: Controlling the photoreactivity of the photoactive yellow protein chromophore by substituting at the p-coumaric acid group. The Journal of Physical Chemistry B 115 (21), pp. 7021 - 7028 (2011)

MPG.PuRe

305.

Journal Article

Donnini, S.; Tegeler, F.; Groenhof, G.; Grubmüller, H.: Constant pH molecular dynamics in explicit solvent with lambda-dynamics. Journal of Chemical Theory and Computation 7 (6), pp. 1962 - 1978 (2011)

MPG.PuRe

306.

Journal Article

van den Bogaart, G.; Thutupalli, S.; Risselada, H. J.; Meyenberg, K.; Holt, M.; Riedel, D.; Diederichsen, U.; Herminghaus, S.; Grubmüller, H.; Jahn, R.: Synaptotagmin-1 may be a distance regulator acting upstream of SNARE nucleation. Nature Structural and Molecular Biology 18 (7), pp. 805 - 812 (2011)

MPG.PuRe

307.

Journal Article

Höfling, M.; Lima, N.; Haenni, D.; Seidel, C. A. M.; Schuler, B.; Grubmüller, H.: Structural heterogeneity and quantitative FRET efficiency distributions of polyprolines through a hybrid atomistic simulation and Monte Carlo approach. PLoS One 6 (5), e19791 (2011)

MPG.PuRe

308.

Journal Article

Czub, J.; Grubmüller, H.: Torsional elasticity and energetics of F-1-ATPase. Proceedings of the National Academy of Sciences of the United States of America 108 (18), pp. 7408 - 7413 (2011)

MPG.PuRe

309.

Journal Article

Matthes, D.; Gapsys, V.; Daebel, V.; de Groot, B. L.: Mapping the conformational dynamics and pathways of spontaneous steric zipper peptide oligomerization. Plos One 6 (5), e19129 (2011)

MPG.PuRe

310.

Journal Article

Kutzner, C.; Czub, J.; Grubmüller, H.: Keep it flexible: Driving macromolecular rotary motions in atomistic simulations with GROMACS. Journal of Chemical Theory and Computation 7 (5), pp. 1381 - 1393 (2011)

MPG.PuRe

311.

Journal Article

Risselada, H. J.; Kutzner, C.; Grubmüller, H.: Caught in the act: Visualization of SNARE-mediated fusion events in molecular detail. Chembiochem 12 (7), pp. 1049 - 1055 (2011)

MPG.PuRe

312.

Journal Article

Risselada, H. J.; Marrink, S. J.; Mueller, M.: Curvature-dependent elastic properties of liquid-ordered domains result in inverted domain sorting on uniaxially compressed vesicles. Pysical Review Letters 106 (14), 148102 (2011)

MPG.PuRe

313.

Journal Article

de Groot, B. L.; Hub, J. S.: A decade of debate: Significance of CO2 permeation through membrane channels still controversial. Chemphyschem 12 (5), pp. 1021 - 1022 (2011)

MPG.PuRe

314.

Journal Article

Kappel, C.; Grubmüller, H.: Velocity-dependent mechanical unfolding of bacteriorhodopsin is governed by a dynamic interaction network. Biophysical Journal 100 (4), pp. 1109 - 1119 (2011)

MPG.PuRe

315.

Journal Article

Godec, A.; Ukmar, T.; Gaberscek, M.; Merzel, F.: Inversion of pore size dependence of solute transport kinetics from increasingly attractive ordered porous matrix. Europhysics Letters 92 (6), 60011 (2011)

MPG.PuRe

316.

Journal Article

Ukmar, T.; Gaberscek, M.; Merzel, F.; Godec, A.: Modus operandi of controlled release from mesoporous matrices: A theoretical perspective. Physical Chemistry Chemical Physics 13 (3), pp. 15311 - 15317 (2011)

MPG.PuRe

317.

Journal Article

Ukmar, T.; Godec, A.; Planinsek, O.; Kaucic, V.; Mali, G.; Gaberscek, M.: The phase (trans)formation and physical state of a model drug in mesoscopic confinement. Physical Chemistry Chemical Physics 13 (35), pp. 16046 - 16054 (2011)

MPG.PuRe

318.

Journal Article

van den Bogaart, G.; Meyenberg, K.; Risselada, H. J.; Amin, H.; Willig, K.; Hubrich, B. E.; Dier, M.; Hell, S. W.; Grubmüller, H.; Diederichsen, U. et al.; Jahn, R.: Membrane protein sequestering by ionic protein–lipid interactions. Nature 479 (7374), doi:10.1038/nature10545, pp. 552 - 555 (2011)

MPG.PuRe

319.

Journal Article

Villinger, S.; Briones, R.; Giller, K.; Zachariä, U.; Lange, A.; de Groot, B. L.; Griesinger, C.; Becker, S.; Zweckstetter, M.: Functional dynamics in the voltage-dependent anion channel. Proceedings of the National Academy of Sciences of the United States of America 107 (52), pp. 22546 - 22551 (2010)

MPG.PuRe

320.

Journal Article

Hub, J. S.; Aponte-Santamaria, C.; Grubmüller, H.; de Groot, B. L.: Voltage-regulated water flux through aquaporin channels in silico. Biophysical Journal 99 (12), pp. L97 - L99 (2010)

MPG.PuRe

321.

Journal Article

Maver, U.; Znidarsic, A.; Saboti, D.; Srcic, S.; Gaberscek, M.; Godec, A.; Planinsek , O.: The relation between the interfacial contact and SiO₂ coating efficiency and properties in the case of two clarithromycin polymorphs. Colloids and Surfaces A: Physicochemical and Engineering Aspects 371 (1-3), pp. 119 - 125 (2010)

MPG.PuRe

322.

Journal Article

Hub, J. S.; de Groot, B. L.; van der Spoel, D.: g_wham-A free weighted histogram analysis implementation including robust error and autocorrelation estimates. Journal of Chemical Theory and Computation 6 (12), pp. 3713 - 3720 (2010)

MPG.PuRe

323.

Journal Article

Lopez Cacales, J. J.; Oliviera Costa, S. D.; de Groot, B. L.; Walters, D. E.: Binding of glutamate to the umami receptor. Biophysical Chemistry 152 (1-3), pp. 139 - 144 (2010)

MPG.PuRe

324.

Journal Article

Hub, J. S.; Winkler, F. K.; Merrick, M.; de Groot, B. L.: 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), pp. 13251 - 13263 (2010)

MPG.PuRe

325.

Journal Article

Godec, A.; Gaberscek, M.; Jamnik , J.; Janezic, D.; Merzel, F.: Ion-size effect within the aqueous solution interface at the Pt(111) surface: Molecular dynamics studies. Physical Chemistry Chemical Physics 12 (41), pp. 13566 - 13573 (2010)

MPG.PuRe

326.

Journal Article

Forwood, J. K.; Lange, A.; Zachariae, U.; Marfori, M.; Preast, C.; Grubmüller, H.; Stewart, M.; Corbett, A. H.; Kobe, B.: Quantitative structural analysis of importin-β flexibility: Paradigm for solenoid protein structures. Structure 18 (9), pp. 1171 - 1183 (2010)

MPG.PuRe

327.

Journal Article

Kappel, C.; Zachariae, U.; Dölker, N.; Grubmüller, H.: An unusual hydrophobic core confers extreme flexibility to HEAT repeat proteins. Biophysical Journal 99 (5), pp. 1596 - 1603 (2010)

MPG.PuRe

328.

Journal Article

Bock, L. V.; Hutchings, B.; Grubmueller, H.; Woodbury, D. J.: Chemomechanical regulation of SNARE proteins studied with molecular dynamics simulations. Biophysical Journal 99 (4), pp. 1221 - 1230 (2010)

MPG.PuRe

329.

Journal Article

Wolf, M. G.; Hoefling, M.; Aponte-Santamaria, C.; Grubmueller, H.; Groenhof, G.: g_membed: Efficient insertion of a membrane protein into an equilibrated lipid bilayer with minimal perturbation. Journal of Computational Chemistry 31 (11), pp. 2169 - 2174 (2010)

MPG.PuRe

330.

Journal Article

Lange, O. F.; van der Spoel, D.; de Groot, B. L.: Scrutinizing molecular mechanics force fields on the submicrosecond timescale with NMR data. Biophysical Journal 99 (2), pp. 647 - 655 (2010)

MPG.PuRe

331.

Journal Article

Dölker, N.; Zachariae, U.; Grubmüller, H.: Hydrophilic linkers and polar contacts affect aggregation of FG repeat peptides. Biophysical Journal 98 (11), pp. 2653 - 2661 (2010)

MPG.PuRe

332.

Journal Article

Seeliger, D.; de Groot, B. L.: Protein thermostability calculations using alchemical free energy simulations. Biophysical Journal 98 (10), pp. 2309 - 2316 (2010)

MPG.PuRe

333.

Journal Article

Brakemann, T.; Weber, G.; Andresen, M.; Groenhof, G.; Stiel, A. C.; Trowitzsch, S.; Eggeling, C.; Grubmueller, H.; Hell, S. W.; Wahl, M. et al.; Jakobs, S.: Molecular basis of the light-driven switching of the photochromic fluorescent protein padron. Journal of Biological Chemistry 285 (19), pp. 14603 - 14609 (2010)

MPG.PuRe

334.

Journal Article

Hub, J. S.; Kubitzki, M. B.; de Groot, B. L.: Spontaneous quaternary and tertiary T-R transitions of human hemoglobin in molecular dynamics simulation. PLoS Computational Biology 6, e1000774 (2010)

MPG.PuRe

335.

Journal Article

Nunes, J. M.; Hensen, U.; Ge, L.; Lipinsky, M.; Helenius, J.; Grubmueller, H.; Mueller, D. J.: A “Force Buffer” protecting immunoglobulin titin. Angewandte Chemie International Edition 49 (20), pp. 3528 - 3531 (2010)

MPG.PuRe

336.

Journal Article

Seeliger, D.; de Groot, B. L.: Ligand docking and binding site analysis with PyMOL and Autodock/Vina. Journal of Computer-Aided Molecular Design 24 (5), pp. 417 - 422 (2010)

MPG.PuRe

337.

Journal Article

Woehri, A.; Katona, G.; Johansson, L. C.; Fritz, E.; Malmerberg, E.; Andersson, M.; Vincent, J.; Eklund, M.; Cammarata, M.; Wulff, M. et al.; Davidsson, J.; Groenhof, G.; Neutze, R.: Light-induced structural changes in a photosynthetic reaction center caught by Laue diffraction. Science 328 (5978), pp. 630 - 633 (2010)

MPG.PuRe

338.

Journal Article

Planinsek, O.; Zadnik, J.; Kunaver, M.; Srcic, S.; Godec, A.: Structural evolution of indomethacin particles upon milling: Time-resolved quantification and localization of disordered structure studied by IGC and DSC. Journal of Pharmaceutical Sciences 99 (4), pp. 1968 - 1981 (2010)

MPG.PuRe

339.

Journal Article

de Boer, T. P.; Nalos, L.; Stary, A.; Kok, B.; Houtman, M. J. C.; Antoons, G.; van Feen, T. A. B.; Beekman, J. D. M.; de Groot, B. L.; Opthof, T. et al.; Rook, M. B.; Vos, M. A.; van der Heyden, M. A. G.: The anti-protozoal drug pentamidine blocks K_IR2.x-mediated inward rectifier current by entering the cytoplasmic pore region of the channel. British Journal of Pharmacology 159 (7), pp. 1532 - 1541 (2010)

MPG.PuRe

340.

Journal Article

Hensen, U.; Lange, O.; Grubmueller, H.: Estimating absolute configurational entropies of macromolecules: The minimally coupled subspace approach. PLoS ONE 5 (2), e9179 (2010)

MPG.PuRe

341.

Journal Article

Zink, M.; Grubmueller, H.: Primary changes of the mechanical properties of Southern Bean Mosaic Virus upon calcium removal. Biophysical Journal 98 (4), pp. 687 - 695 (2010)

MPG.PuRe

342.

Journal Article

Stary, A.; Wacker, S.; Boukharta, L.; Zachariae, U.; Karimi-Nejad, Y.; Aqvist, J.; Vriend, G.; de Groot, B. L.: Toward a consensus model of the hERG potassium channel. ChemMedChem 5 (3), pp. 455 - 467 (2010)

MPG.PuRe

343.

Journal Article

Seeliger, D.; de Groot, B. L.: Conformational transitions upon ligand binding: Holo-structure prediction from apo conformations. PLoS Computational Biology 6 (1), e1000634 (2010)

MPG.PuRe

344.

Journal Article

Aponte-Santamaria, C.; Hub, J. S.; de Groot, B. L.: Dynamics and energetics of solute permeation through the Plasmodium falciparum aquaglyceroporin. Physical Chemistry Chemical Physics 12 (35), pp. 10246 - 10254 (2010)

MPG.PuRe

345.

Journal Article

Fenton, R. A.; Moeller, H. B.; Nielsen, S.; de Groot, B. L.; Rutzler, M.: A plate reader-based method for cell water permeability measurement. American Journal of Physiology 298 (1), pp. F224 - F230 (2010)

MPG.PuRe

346.

Journal Article

Kim, S.; Gailite, I.; Moussian, B.; Luschnig, S.; Goette, M.; Fricke, K.; Honemann-Capito, M.; Grubmuller, H.; Wodarz, A.: Kinase-activity-independent functions of atypical protein kinase C in Drosophila. Journal of Cell Science 122, pp. 3759 - 3771 (2009)

MPG.PuRe

347.

Journal Article

Boggio-Pasqua, M.; Robb, M. A.; Groenhof, G.: Hydrogen bonding controls excited-state decay of the photoactive yellow protein chromophore. Journal of the American Chemical Society 131 (38), pp. 13580 - 13581 (2009)

MPG.PuRe

348.

Journal Article

Hub, J. S.; de Groot, B. L.: Detection of functional modes in protein dynamics. PLoS Computational Biology 5 (8), e1000480 (2009)

MPG.PuRe

349.

Journal Article

Goette, M.; Stumpe, M. C.; Ficner, R.; Grubmueller, H.: Molecular determinants of snurportin 1 ligand affinity and structural response upon binding. Biophysical Journal 97 (2), pp. 581 - 589 (2009)

MPG.PuRe

350.

Journal Article

Matthes, D.; de Groot, B. L.: Secondary structure propensities in peptide folding simulations: A systematic comparison of molecular mechanics interaction schemes. Biophysical Journal 97 (2), pp. 599 - 608 (2009)

MPG.PuRe

351.

Journal Article

Haas, J.; Vöhringer-Martinez, E.; Bögehold, A.; Matthes, D.; Hensen, U.; Pelah, A.; Abel, B.; Grubmuller, H.: Primary steps of pH-dependent insulin aggregation kinetics are governed by conformational flexibility. ChemBioChem 10 (11), pp. 1816 - 1822 (2009)

MPG.PuRe

352.

Journal Article

Donnini, S.; Villa, A.; Groenhof, G.; Mark, A. E.; Wierenga, R. K.; Juffer, A. H.: Inclusion of ionization states of ligands in affinity calculations. Proteins: Structure, Function, and Bioinformatics 76 (1), pp. 138 - 150 (2009)

MPG.PuRe

353.

Journal Article

Joshi, H.; Jedrzejas, M. J.; de Groot, B. L.: Domain motions of hyaluronan lyase underlying processive hyaluronan translocation. Proteins: Structure, Function and Bioinformatics 76 (1), pp. 30 - 46 (2009)

MPG.PuRe

354.

Journal Article

Stegmann, C. M.; Seeliger, D.; Sheldrick, G. M.; de Groot, B. L.; Wahl, M. C.: The thermodynamic influence of trapped water molecules on a protein-ligand interaction. Angewandte Chemie - International Edition 48 (28), pp. 5207 - 5210 (2009)

MPG.PuRe

355.

Journal Article

Stumpe, M. C.; Grubmuller, H.: Urea impedes the hydrophobic collapse of partially unfolded proteins. Biophysical Journal 96 (9), pp. 3744 - 3752 (2009)

MPG.PuRe

356.

Journal Article

Seeliger, D.; de Groot, B. L.: tCONCOORD-GUI: Visually supported conformational sampling of bioactive molecules. Journal of Computational Chemistry 30 (7), pp. 1160 - 1166 (2009)

MPG.PuRe

357.

Journal Article

Reinhard, F.; Lange, O.F.; Hub, J.S.; Haas, J.; Grubmüller, H.: g_permute: Permutation-reduced phase space density compaction. Computer Physics Communications 180 (3), pp. 455 - 458 (2009)

MPG.PuRe

358.

Journal Article

Zink, M.; Grubmuller, H.: Mechanical properties of the icosahedral shell of southern bean mosaic virus: a molecular dynamics study. Biophysical Journal 96 (4), pp. 1350 - 1363 (2009)

MPG.PuRe

359.

Journal Article

Portella, G.; de Groot, B. L.: Determinants of water permeability through nanoscopic hydrophilic channels. Biophysical Journal 96 (3), pp. 925 - 938 (2009)

MPG.PuRe

360.

Journal Article

Goette, M.; Grubmuller, H.: Accuracy and convergence of free energy differences calculated from nonequilibrium switching processes. Journal of Computational Chemistry 30 (3), pp. 447 - 456 (2009)

MPG.PuRe

361.

Journal Article

Benedix, A.; Becker, C. M.; de Groot, B. L.; Caflisch, A.; Boeckmann, R. A.: Predicting free energy changes using structural ensembles. Nature Methods 6 (1), pp. 3 - 4 (2009)

MPG.PuRe

362.

Journal Article

Godec, A.; Gaberscek, M.; Jamnik , J.; Merzel, F.: Nonlinear diffusion in two-dimensional ordered porous media based on a free volume theory. The Journal of Chemical Physics 131 (23), 234106 (2009)

MPG.PuRe

363.

Journal Article

Godec, A.; Gaberscek, M.; Jamnik, J.: Comment on the article “A new understanding of the relationship between solubility and particle size” by W. Wu and G.H. Nancollas. Journal of Solution Chemistry 38 (1), pp. 135 - 146 (2009)

MPG.PuRe

364.

Journal Article

Hensen, U.; Grubmüller, H.; Lange, O. F.: Adaptive anisotropic kernels for nonparametric estimation of absolute configurational entropies in high-dimensional configuration spaces. Physical Review E 80 (1), 011913 (2009)

MPG.PuRe

365.

Journal Article

Link, O.; Voehringer-Martinez, E.; Lugovoi, E.; Liu, Y.; Siefermann, K.; Faubel, M.; Grubmuller, H.; Gerber, R. B.; Miller, Y.; Abel, B.: Ultrafast phase transitions in metastable water near liquid interfaces. Faraday Discussions 141, DOI: 10.1039/b811659h, pp. 67 - 79 (2009)

MPG.PuRe

366.

Journal Article

Ukmar, T.; Godec, A.; Maver, U.; Planinsek, O.; Bele, M.; Jamnik, J.; Gaberscek, M.: Suspensions of modified TiO2 nanoparticles with supreme UV filtering ability. Journal of Materials Chemistry 19 (43), pp. 8176 - 8183 (2009)

MPG.PuRe

367.

Journal Article

Zink, M.; Grubmuller, H.: Simulation of a complete viral shell. Innovatives Supercomputing in Deutschland 7 (2), pp. 22 - 25 (2009)

MPG.PuRe

368.

Journal Article

Lakomek, N. A.; Lange, O.; Walter, K.; Fares, C.; Egger, D.; Lunkenheimer, P.; Meiler, J.; Grubmueller, H.; Becker, S.; de Groot, B. L. et al.; Griesinger, C.: Residual dipolar couplings as a tool to study molecular recognition of ubiquitin. Biochemical Society Transactions 36 (6), pp. 1433 - 1437 (2008)

MPG.PuRe

369.

Journal Article

Wozniak, A. K.; Schroeder, G. F.; Grubmueller, H.; Seidel, C. A. M.; Oesterhelt, F.: Single-molecule FRET measures bends and kinks in DNA. Proceedings of the National Academy of Sciences of the United States of America 105 (47), pp. 18337 - 18342 (2008)

MPG.PuRe

370.

Journal Article

Nagendran, S.; Sen, S. S.; Roesky, H. W.; Koley, D.; Grubmueller, H.; Pal, A.; Herbst-Irmer, R.: RGe(I)Ge(I)R compound (R = PhC(NtBu)₂) with a Ge−Ge single bond and a comparison with the gauche conformation of hydrazine. Organometallics 27 (21), pp. 5459 - 5463 (2008)

MPG.PuRe

371.

Journal Article

Stumpe, M.; Grubmueller, H.: Polar or apolar—The role of polarity for urea-induced protein denaturation. PLoS Computational Biology 4 (11), e100221 (2008)

MPG.PuRe

372.

Journal Article

Puchner, E. M.; Alexandrovich, A.; Kho, A. L.; Hensen, U.; Schaefer, L.; Brandmeier, B.; Graeter, F.; Grubmueller, H.; Gaub, H. E.; Gautel, M.: Mechanoenzymatics of titin kinase. Proceedings of the National Academy of Scienes of the United States of America 105 (36), pp. 13385 - 13390 (2008)

MPG.PuRe

373.

Journal Article

Kubitzki, M. B.; de Groot, B. L.: The atomistic mechanism of conformational transition in adenylate kinase: a TEE-REX molecular dynamics study. Structure 16 (8), pp. 1175 - 1182 (2008)

MPG.PuRe

374.

Journal Article

Fabiano, E.; Groenhof, G.; Thiel, W.: Approximate switching algorithms for trajectory surface hopping. Chemical Physics 351 (1-3), pp. 111 - 116 (2008)

MPG.PuRe

375.

Journal Article

Lakomek, N. A.; Walter, K.; Fares, C.; Lange, O.; de Groot, B. L.; Grubmueller, H.; Brueschweiler, R.; Munk, A.; Becker, S.; Meiler, J. et al.; Griesinger, C.: Self-consistent residual dipolar coupling based model-free analysis for the robust determination of nanosecond to microsecond protein dynamics. Journal of Biomolecular NMR 41 (3), pp. 139 - 155 (2008)

MPG.PuRe

376.

Journal Article

Lange, O.F.; Lakomek, N. A.; Fares, C.; Schroeder, G. F.; Walter, K.; Becker, S.; Meiler, J.; Grubmueller, H.; Griesinger, C.; de Groot, B. L.: Recognition dynamics up to microseconds revealed from an RDC-derived ubiquitin ensemble in solution. Science 320 (5882), pp. 1471 - 1475 (2008)

MPG.PuRe

377.

Journal Article

Zachariae, U.; Grubmueller, H.: Importin-β: structural and dynamic determinants of a molecular spring. Structure 16 (6), pp. 906 - 915 (2008)

MPG.PuRe

378.

Journal Article

Zachariae, U.; Schneider, R.; Velisetty, P.; Lange, A.; Seeliger, D.; Wacker, S.; Karimi-Nejad, J.; Vriend, G.; Becker, S.; Pongs, O. et al.; Baldus, M.; de Groot, B. L.: The molecular mechanism of toxin-induced conformational changes in a potassium channel: relation to C-type inactivation. Structure 16 (5), pp. 747 - 754 (2008)

MPG.PuRe

379.

Journal Article

Groenhof, G.; Schaefer, L.; Boggio-Pasqua, M.; Grubmueller, H.; Robb, M. A.: Arginine52 controls the photoisomerization process in photoactive yellow protein. Journal of the American Chemical Society 130 (11), pp. 3250 - 3251 (2008)

MPG.PuRe

380.

Journal Article

Hartmann, C.; Chami, M.; Zachariae, U.; de Groot, B. L.; Engel, A.; Gruetter, M. G.: Vacuolar protein sorting: two different functional states of the AAA-ATPase Vps4p. Journal of Molecular Biology 377 (2), pp. 352 - 363 (2008)

MPG.PuRe

381.

Journal Article

Lange, O.; Grubmueller, H.: Full correlation analysis of conformational protein dynamics. Proteins 70 (4), pp. 1294 - 1312 (2008)

MPG.PuRe

382.

Journal Article

Klyszejko, A. L.; Shastri, S.; Mari, S. A.; Grubmueller, H.; Mueller, D. J.; Glaubitz, C.: Folding and assembly of proteorhodopsin. Journal of Molecular Biology 376 (1), pp. 35 - 41 (2008)

MPG.PuRe

383.

Journal Article

Hub, J.; de Groot, B. L.: Mechanism of selectivity in aquaporins and aquaglyceroporins. Proceedings of the National Acadamy of Sciences of the United States of America 105 (4), pp. 1198 - 1203 (2008)

MPG.PuRe

384.

Journal Article

Boeckmann, R. A.; de Groot, B. L.; Kakorin, S.; Neumann, E.; Grubmueller, H.: Kinetics, statistics, and energetics of lipid membrane electroporation studied by molecular dynamics simulations. Biophysical Journal 95, pp. 1837 - 1850 (2008)

MPG.PuRe

385.

Journal Article

Grubmueller, H.: Wunderwerke der Evolution. Physik in unserer Zeit 39 (1), p. 3 - 3 (2008)

MPG.PuRe

386.

Journal Article

Hess, B.; Kutzner, C.; van der Spoel, D.; Lindahl, E.: GROMACS 4: algorithms for highly efficient, load-balanced, and scalable molecular simulation. Journal of Chemical Theory and Computation 4 (3), pp. 435 - 447 (2008)

MPG.PuRe

387.

Journal Article

Mueller, E. M.; Hub, J.; Grubmueller, H.; de Groot, B. L.: Is TEA an inhibitor for human Aquaporin-1? Pfluegers Archiv 456 (4), pp. 663 - 669 (2008)

MPG.PuRe

388.

Journal Article

Portella, G.; Hub, J.; Vesper, M. D.; de Groot, B. L.: Not only enthalpy: large entropy contribution to ion permeation barriers in single-file channels. Biophysical Journal 95, pp. 2275 - 2282 (2008)

MPG.PuRe

389.

Journal Article

Schaefer, L.; Groenhof, G.; Boggio-Pasqua, M.; Robb, M. A.; Grubmueller, H.: Chromophore protonation state controls photoswitching of the fluoroprotein asFP595. PLoS Computational Biology 4 (3), e1000034 (2008)

MPG.PuRe

390.

Journal Article

Stumpe, M.; Grubmueller, H.: Interaction of urea with amino acids: Implications for urea-induced protein denaturation. Journal of the American Chemical Society 129 (51), pp. 16126 - 16131 (2007)

MPG.PuRe

391.

Journal Article

Seeliger, D.; Haas, J.; de Groot, B. L.: Geometry-based sampling of conformational transitions in proteins. Structure 15 (11), pp. 1482 - 1492 (2007)

MPG.PuRe

392.

Journal Article

Hub, J. S.; Salditt, T.; Rheinstaedter, M. C.; de Groot, B. L.: Short-range order and collective dynamics of DMPC bilayers: a comparison between molecular dynamics simulations, X-ray, and neutron scattering experiments. Biophysical Journal 93 (9), pp. 3156 - 3168 (2007)

MPG.PuRe

393.

Journal Article

Vermeer, L. S.; de Groot, B. L.; Reat, V.; Milon, A.; Czaplicki, J.: Acyl chain order parameter profiles in phospholipid bilayers: computation from molecular dynamics simulations and comparison with ²H NMR experiments. European Biophysical Journal 36 (8), pp. 919 - 931 (2007)

MPG.PuRe

394.

Journal Article

Godec, A.; Maver, U.; Bele, M.; Planinsek, O.; Srcic, S.; Gaberscek, M.c.; Jamnik, J.: Vitrification from solution in restricted space: Formation and stabilization of amorphous nifedipine in a nanoporous silica xerogel carrier. International Journal of Pharmaceutics 343 (1-2), pp. 131 - 140 (2007)

MPG.PuRe

395.

Journal Article

Sieber, J. J.; Willig, K. I.; Kutzner, C.; Gerding-Reimers, C.; Harke, B.; Donnert, G.; Rammner, B.; Eggeling, C.; Hell, S. W.; Grubmüller, H. et al.; Lang, T.: Anatomy and dynamics of a supramolecular membrane protein cluster. Science 317 (5841), pp. 1072 - 1076 (2007)

MPG.PuRe

396.

Journal Article

Seeliger, D.; de Groot, B. L.: Atomic contacts in protein structures. A detailed analysis of atomic radii, packing, and overlaps. Proteins-Structure Function and Bioinformatics 68 (3), pp. 595 - 601 (2007)

MPG.PuRe