Publikationen von B. L. de Groot

Zeitschriftenartikel (197)

121.
Zeitschriftenartikel
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), S. 6146 - 6156 (2011)
122.
Zeitschriftenartikel
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), S. 8364 - 8366 (2011)
123.
Zeitschriftenartikel
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)
124.
Zeitschriftenartikel
de Groot, B. L.; Hub, J. S.: A decade of debate: Significance of CO2 permeation through membrane channels still controversial. Chemphyschem 12 (5), S. 1021 - 1022 (2011)
125.
Zeitschriftenartikel
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), S. 22546 - 22551 (2010)
126.
Zeitschriftenartikel
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), S. L97 - L99 (2010)
127.
Zeitschriftenartikel
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), S. 3713 - 3720 (2010)
128.
Zeitschriftenartikel
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), S. 139 - 144 (2010)
129.
Zeitschriftenartikel
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), S. 13251 - 13263 (2010)
130.
Zeitschriftenartikel
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), S. 647 - 655 (2010)
131.
Zeitschriftenartikel
Seeliger, D.; de Groot, B. L.: Protein thermostability calculations using alchemical free energy simulations. Biophysical Journal 98 (10), S. 2309 - 2316 (2010)
132.
Zeitschriftenartikel
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)
133.
Zeitschriftenartikel
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), S. 417 - 422 (2010)
134.
Zeitschriftenartikel
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 KIR2.x-mediated inward rectifier current by entering the cytoplasmic pore region of the channel. British Journal of Pharmacology 159 (7), S. 1532 - 1541 (2010)
135.
Zeitschriftenartikel
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), S. 455 - 467 (2010)
136.
Zeitschriftenartikel
Seeliger, D.; de Groot, B. L.: Conformational transitions upon ligand binding: Holo-structure prediction from apo conformations. PLoS Computational Biology 6 (1), e1000634 (2010)
137.
Zeitschriftenartikel
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), S. 10246 - 10254 (2010)
138.
Zeitschriftenartikel
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), S. F224 - F230 (2010)
139.
Zeitschriftenartikel
Hub, J. S.; de Groot, B. L.: Detection of functional modes in protein dynamics. PLoS Computational Biology 5 (8), e1000480 (2009)
140.
Zeitschriftenartikel
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), S. 599 - 608 (2009)
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