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Zeitschriftenartikel (143)

21.
Zeitschriftenartikel
Rovo, P.; Smith, C. A.; Gauto, D.; de Groot, B. L.; Schanda, P.; Linser, R.: Mechanistic insights into microsecond time-scale motion of solid proteins using complementary 15N and 1H relaxation dispersion techniques. Journal of the American Chemical Society 141 (2), S. 858 - 869 (2019)
22.
Zeitschriftenartikel
Aldeghi, M.; Gapsys, V.; de Groot, B. L.: Accurate estimation of ligand binding affinity changes upon protein mutation. ACS Central Science 4 (12), S. 1708 - 1718 (2018)
23.
Zeitschriftenartikel
Brennecke, J. T.; de Groot, B. L.: Quantifying asymmetry of multimeric proteins. The Journal of Physical Chemistry A 122 (39), S. 7924 - 7930 (2018)
24.
Zeitschriftenartikel
Kopec, W.; Köpfer, D.; Vickery, O. N.; Bondarenko, A. S.; Jansen, T. L. C.; de Groot, B. L.; Zachariae, U.: Direct knock-on of desolvated ions governs strict ion selectivity in K+ channels. Nature Chemistry 10 (8), S. 813 - 820 (2018)
25.
Zeitschriftenartikel
Bastys, T.; Gapsys, V.; Doncheva, N. T.; Kaiser, R.; de Groot, B. L.; Kalinina, O. V.: Consistent prediction of mutation effect on drug binding in HIV-1 protease using alchemical calculations. Journal of Chemical Theory and Computation 14 (7), S. 3397 - 3408 (2018)
26.
Zeitschriftenartikel
Heinz, L. P.; Kopec, W.; de Groot, B. L.; Fink, R. H. A.: In silico assessment of the conduction mechanism of the ryanodine receptor 1 reveals previously unknown exit pathways. Scientific Reports 8, 6886 (2018)
27.
Zeitschriftenartikel
Sabo, T. M.; Gapsys, V.; Walter, K. F. A.; Fenwick, R. B.; Becker, S.; Salvatella, X.; de Groot, B. L.; Lee, D.; Griesinger, C.: Utilizing dipole-dipole cross-correlated relaxation for the measurement of angles between pairs of opposing CαHα-CαHα bonds in anti-parallel β-sheets. Methods 138-139, S. 85 - 92 (2018)
28.
Zeitschriftenartikel
Brennecke, J. T.; de Groot, B. L.: Mechanism of mechanosensitive gating of the TREK-2 potassium channel. Biophysical Journal 114 (6), S. 1336 - 1343 (2018)
29.
Zeitschriftenartikel
Shi, C.; He, Y.; Hendriks, K.; de Groot, B. L.; Cai, X.; Tian, C.; Lange, A.; Sun, H.: A single NaK channel conformation is not enough for non-selective ion conduction. Nature Communications 9, 717 (2018)
30.
Zeitschriftenartikel
Matthes, D.; Gapsys, V.; Griesinger, C.; de Groot, B. L.: Resolving the atomistic modes of anle138b inhibitory action on peptide oligomer formation. ACS Chemical Neuroscience 8 (12), S. 2791 - 2808 (2017)
31.
Zeitschriftenartikel
Gapsys, V.; de Groot, B. L.: Alchemical free energy calculations for nucleotide mutations in protein-DNA complexes. Journal of Chemical Theory and Computation 13 (12), S. 6275 - 6289 (2017)
32.
Zeitschriftenartikel
Ban, D.; Smith, C. A.; de Groot, B. L.; Griesinger, C.; Lee, D.: Recent advances in measuring the kinetics of biomolecules by NMR relaxation dispersion spectroscopy. Archives of Biochemistry and Biophysics 628, S. 81 - 91 (2017)
33.
Zeitschriftenartikel
Aponte-Santamaria, C.; Fischer, G.; Bath, P.; Neutze, R.; de Groot, B. L.: Temperature dependence of protein-water interactions in a gated yeast aquaporin. Scientific Reports 7, 4016 (2017)
34.
Zeitschriftenartikel
Machtens, J. P.; Briones, R.; Alleva, C.; de Groot, B. L.; Fahlke, C.: Gating charge calculations by computational electrophysiology simulations. Biophysical Journal 112 (7), S. 1396 - 1405 (2017)
35.
Zeitschriftenartikel
Saboe, P. O.; Rapisarda, C.; Kaptan, S.; Hsiao, Y. S.; Summers, .. R.; De Zorzi, R.; Dukovski, D.; Yu, J.; de Groot, B. L.; Kumar, M. et al.; Walz, T.: Role of pore-lining residues in defining the rate of water conduction by Aquaporin-0. Biophysical Journal 112 (5), S. 953 - 965 (2017)
36.
Zeitschriftenartikel
Gapsys, V.; de Groot, B. L.: pmx Webserver: A user friendly interface for alchemistry. Journal of Chemical Information and Modeling 57 (2), S. 109 - 114 (2017)
37.
Zeitschriftenartikel
Huang, J.; Rauscher, S.; Nawrocki, G.; Ran, T.; Feig, M.; de Groot, B. L.; Grubmüller, H.; MacKerell, A. D.: CHARMM36m: An improved force field for folded and intrinsically disordered proteins. Nature Methods 14 (1), S. 71 - 73 (2017)
38.
Zeitschriftenartikel
Briones, R.; Weichbrodt, C.; Paltrinieri, L.; Mey, I.; Villinger, S.; Giller, K.; Lange, A.; Zweckstetter, M.; Griesinger, C.; Becker, S. et al.; Steinem, C.; de Groot, B. L.: Voltage dependence of conformational dynamics and subconducting states of VDAC-1. Biophysical Journal 111 (6), S. 1223 - 1234 (2016)
39.
Zeitschriftenartikel
Ilgü, H.; Jeckelmann, J. M.; Gapsys, V.; Ucurum, Z.; de Groot, B. L.; Fotiadis, D.: 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 113 (37), S. 10358 - 10363 (2016)
40.
Zeitschriftenartikel
Matthes, D.; Gapsys, V.; Brennecke, J. T.; de Groot, B. L.: An atomistic view of amyloidogenic self-assembly: Structure and dynamics of heterogeneous conformational states in the pre-nucleation phase. Scientific Reports 6, 33156 (2016)
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