Publications of B. L. de Groot

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), pp. 71 - 73 (2017)

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), pp. 1223 - 1234 (2016)

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), pp. 10358 - 10363 (2016)

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)

Assentoft, M.; Kaptan, S.; Schneider, H. P.; Deitmer, J. W.; de Groot, B. L.; MacAulay, N.: Aquaporin 4 as a NH3 channel. Journal of Biological Chemistry 291 (36), pp. 19184 - 19195 (2016)

Kutzner, C.; Köpfer, D.; Machtens, J. P.; de Groot, B. L.; Song, C.; Zachariae, U.: Insights into the function of ion channels by computational electrophysiology simulations. Biochimica et Biophysica Acta - Biomembranes 1858 (7, B), pp. 1741 - 1752 (2016)

Gapsys, V.; Michielssens, S.; Seeliger, D.; de Groot, B. L.: Accurate and rigorous prediction of the changes in protein free energies in a large-scale mutation scan. Angewandte Chemie-International Edition 55 (26), pp. 7364 - 7368 (2016)

Singer, M.; Krivobokova, T.; Munk, A.; De Groot, B. L.: Partial least squares for dependent data. Biometrika 103 (2), pp. 351 - 362 (2016)

Kirscht, A.; Kaptan, S. S.; Bienert, G. P.; Chaumont, F.; Nissen, P.; de Groot, B. L.; Kjellbom, P.; Gourdon, P.; Johanson, U.: Crystal structure of an ammonia-permeable aquaporin. PLOS Biology 14 (3), e1002411 (2016)

Smith, C. A.; Ban, D.; Pratihar, S.; Giller, K.; Paulat, M.; Becker, S.; Griesinger, C.; Lee, D.; de Groot, B. L.: Allosteric switch regulates protein–protein binding through collective motion. Proceedings of the National Academy of Sciences of the United States of America 113 (12), pp. 3269 - 3274 (2016)

Schewe, M.; Nematian-Ardestani, E.; Sun, H.; Musinszki, M.; Cordeiro, S.; Bucci, G.; de Groot, B. L.; Tucker, S. J.; Rapedius, M.; Baukrowitz, T.: A non-canonical voltage sensor controls gating in K2P K2 channels. Cell 164 (5), pp. 937 - 949 (2016)

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)

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)

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)

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)

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)

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)

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)

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)

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)