Publications of B. L. de Groot
All genres
Journal Article (198)
121.
Journal Article
101 (4), pp. 809 - 817 (2011)
Computational Electrophysiology: The molecular dynamics of ion channel Permeation and selectivity in atomistic detail. Biophysical Journal 122.
Journal Article
50 (27), pp. 6146 - 6156 (2011)
Computer simulations of structure-activity relationships for hERG channel blockers. Biochemistry 123.
Journal Article
115 (25), pp. 8364 - 8366 (2011)
Comment on “Molecular selectivity in aquaporin channels studied by the 3D-RISM theory”. The Journal of Physical Chemistry B 124.
Journal Article
6 (5), e19129 (2011)
Mapping the conformational dynamics and pathways of spontaneous steric zipper peptide oligomerization. Plos One 125.
Journal Article
12 (5), pp. 1021 - 1022 (2011)
A decade of debate: Significance of CO2 permeation through membrane channels still controversial. Chemphyschem 126.
Journal Article
107 (52), pp. 22546 - 22551 (2010)
Functional dynamics in the voltage-dependent anion channel. Proceedings of the National Academy of Sciences of the United States of America 127.
Journal Article
99 (12), pp. L97 - L99 (2010)
Voltage-regulated water flux through aquaporin channels in silico. Biophysical Journal 128.
Journal Article
6 (12), pp. 3713 - 3720 (2010)
g_wham-A free weighted histogram analysis implementation including robust error and autocorrelation estimates. Journal of Chemical Theory and Computation 129.
Journal Article
152 (1-3), pp. 139 - 144 (2010)
Binding of glutamate to the umami receptor. Biophysical Chemistry 130.
Journal Article
132 (38), pp. 13251 - 13263 (2010)
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 131.
Journal Article
99 (2), pp. 647 - 655 (2010)
Scrutinizing molecular mechanics force fields on the submicrosecond timescale with NMR data. Biophysical Journal 132.
Journal Article
98 (10), pp. 2309 - 2316 (2010)
Protein thermostability calculations using alchemical free energy simulations. Biophysical Journal 133.
Journal Article
6, e1000774 (2010)
Spontaneous quaternary and tertiary T-R transitions of human hemoglobin in molecular dynamics simulation. PLoS Computational Biology 134.
Journal Article
24 (5), pp. 417 - 422 (2010)
Ligand docking and binding site analysis with PyMOL and Autodock/Vina. Journal of Computer-Aided Molecular Design 135.
Journal Article
159 (7), pp. 1532 - 1541 (2010)
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 136.
Journal Article
5 (3), pp. 455 - 467 (2010)
Toward a consensus model of the hERG potassium channel. ChemMedChem 137.
Journal Article
6 (1), e1000634 (2010)
Conformational transitions upon ligand binding: Holo-structure prediction from apo conformations. PLoS Computational Biology 138.
Journal Article
12 (35), pp. 10246 - 10254 (2010)
Dynamics and energetics of solute permeation through the Plasmodium falciparum aquaglyceroporin. Physical Chemistry Chemical Physics 139.
Journal Article
298 (1), pp. F224 - F230 (2010)
A plate reader-based method for cell water permeability measurement. American Journal of Physiology 140.
Journal Article
5 (8), e1000480 (2009)
Detection of functional modes in protein dynamics. PLoS Computational Biology