Bert L. de Groot
Bert L. de Groot
Max Planck Institute for multidisciplinary sciences
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Zitiert von
Zitiert von
CHARMM36m: an improved force field for folded and intrinsically disordered proteins
J Huang, S Rauscher, G Nawrocki, T Ran, M Feig, BL De Groot, ...
Nature methods 14 (1), 71-73, 2017
Molecular anatomy of a trafficking organelle
S Takamori, M Holt, K Stenius, EA Lemke, M Grønborg, D Riedel, ...
Cell 127 (4), 831-846, 2006
Ligand docking and binding site analysis with PyMOL and Autodock/Vina
D Seeliger, BL de Groot
Journal of computer-aided molecular design 24 (5), 417-422, 2010
g_wham A Free Weighted Histogram Analysis Implementation Including Robust Error and Autocorrelation Estimates
JS Hub, BL De Groot, D Van Der Spoel
Journal of chemical theory and computation 6 (12), 3713-3720, 2010
Water permeation across biological membranes: mechanism and dynamics of aquaporin-1 and GlpF
BL de Groot, H Grubmuller
Science 294 (5550), 2353-2357, 2001
Recognition dynamics up to microseconds revealed from an RDC-derived ubiquitin ensemble in solution
OF Lange, NA Lakomek, C Fares, GF Schroder, KFA Walter, S Becker, ...
science 320 (5882), 1471-1475, 2008
Mechanism of selectivity in aquaporins and aquaglyceroporins
JS Hub, BL De Groot
Proceedings of the National Academy of Sciences 105 (4), 1198-1203, 2008
Structural ensembles of intrinsically disordered proteins depend strongly on force field: a comparison to experiment
S Rauscher, V Gapsys, MJ Gajda, M Zweckstetter, BL De Groot, ...
Journal of chemical theory and computation 11 (11), 5513-5524, 2015
Acyl chain order parameter profiles in phospholipid bilayers: computation from molecular dynamics simulations and comparison with 2H NMR experiments
LS Vermeer, BL De Groot, V Réat, A Milon, J Czaplicki
European Biophysics Journal 36, 919-931, 2007
Structure and function of water channels
Y Fujiyoshi, K Mitsuoka, BL De Groot, A Philippsen, H Grubmüller, P Agre, ...
Current opinion in structural biology 12 (4), 509-515, 2002
An efficient method for sampling the essential subspace of proteins
A Amadei, ABM Linssen, BL de Groot, DMF Van Aalten, HJC Berendsen
Journal of Biomolecular Structure and Dynamics 13 (4), 615-625, 1996
Kinetics, statistics, and energetics of lipid membrane electroporation studied by molecular dynamics simulations
RA Böckmann, BL De Groot, S Kakorin, E Neumann, H Grubmüller
Biophysical journal 95 (4), 1837-1850, 2008
The mechanism of proton exclusion in the aquaporin-1 water channel
BL De Groot, T Frigato, V Helms, H Grubmüller
Journal of molecular biology 333 (2), 279-293, 2003
More bang for your buck: Improved use of GPU nodes for GROMACS 2018
C Kutzner, S Páll, M Fechner, A Esztermann, BL de Groot, H Grubmüller
Journal of computational chemistry 40 (27), 2418-2431, 2019
Prediction of protein conformational freedom from distance constraints
BL de Groot, DMF Van Aalten, RM Scheek, A Amadei, G Vriend, ...
Proteins: Structure, Function, and Bioinformatics 29 (2), 240-251, 1997
The dynamics and energetics of water permeation and proton exclusion in aquaporins
BL de Groot, H Grubmüller
Current opinion in structural biology 15 (2), 176-183, 2005
Ion permeation in K+ channels occurs by direct Coulomb knock-on
DA Köpfer, C Song, T Gruene, GM Sheldrick, U Zachariae, BL de Groot
Science 346 (6207), 352-355, 2014
Sequential N‐to C‐terminal SNARE complex assembly drives priming and fusion of secretory vesicles
JB Sørensen, K Wiederhold, EM Müller, I Milosevic, G Nagy, BL de Groot, ...
The EMBO journal 25 (5), 955-966, 2006
Predicting free energy changes using structural ensembles
A Benedix, CM Becker, BL de Groot, A Caflisch, RA Böckmann
Nature methods 6 (1), 3-4, 2009
Scrutinizing molecular mechanics force fields on the submicrosecond timescale with NMR data
OF Lange, D Van der Spoel, BL De Groot
Biophysical journal 99 (2), 647-655, 2010
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