Publications of B. L. de Groot
All genres
Journal Article (187)
21.
Journal Article
9, e57589 (2020)
On the importance of statistics in molecular simulations for thermodynamics, kinetics and simulation box size. eLife 22.
Journal Article
7 (5), pp. 835 - 843 (2020)
The structure of a potassium-selective ion channel reveals a hydrophobic gate regulating ion permeation. IUCrJ 23.
Journal Article
117 (35), pp. 21014 - 21021 (2020)
A β-barrel for oil transport through lipid membranes: Dynamic NMR structures of AlkL. Proceedings of the National Academy of Sciences of the United States of America 24.
Journal Article
17, 13 (2020)
Non-active site mutants of HIV-1 protease influence resistance and sensitisation towards protease inhibitors. Retrovirology 25.
Journal Article
11, 2162 (2020)
Lipid-protein interactions modulate the conformational equilibrium of a potassium channel. Nature Communications 26.
Journal Article
34 (5), pp. 601 - 633 (2020)
The SAMPL6 SAMPLing challenge: Assessing the reliability and efficiency of binding free energy calculations. Journal of Computer-Aided Molecular Design 27.
Journal Article
124 (6), pp. 1115 - 1123 (2020)
Comment on "Deficiencies in molecular dynamics simulation-based prediction of protein-DNA binding free energy landscapes". The Journal of Physical Chemistry B 28.
Journal Article
28 (2), pp. 215 - 222 (2020)
Structural basis for glycerol efflux and selectivity of human Aquaporin 7. Structure 29.
Journal Article
11 (4), pp. 1140 - 1152 (2020)
Large scale relative protein ligand binding affinities using non-equilibrium alchemy. Chemical Science 30.
Journal Article
74 (1), pp. 27 - 43 (2020)
Enhancing NMR derived ensembles with kinetics on multiple timescales. Journal of Biomolecular NMR 31.
Journal Article
33, pp. 1031 - 1043 (2019)
Performance evaluation of molecular docking and free energy calculations protocols using the D3R Grand Challenge 4 dataset. Journal of Computer-Aided Molecular Design 32.
Journal Article
10, 5366 (2019)
Molecular mechanism of a potassium channel gating through activation gate-selectivity filter coupling. Nature Communications 33.
Journal Article
40 (27), pp. 2418 - 2431 (2019)
More bang for your buck: Improved use of GPU nodes for GROMACS 2018. Journal of Computational Chemistry 34.
Journal Article
5 (8), pp. 1468 - 1474 (2019)
Predicting kinase inhibitor resistance: Physics-based and data-driven approaches. ACS Central Science 35.
Journal Article
5 (7), eaaw6756 (2019)
The conduction pathway of potassium channels is water free under physiological conditions. Science Advances 36.
Journal Article
8, e44718 (2019)
Comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size'. eLife 37.
Journal Article
40 (6), pp. 816 - 827 (2019)
Pyruvate carboxylase deficiency type A and type C: Characterization of 5 novel pathogenic variants in PC and analysis of the genotype-phenotype correlation. Human Mutation 38.
Journal Article
116 (9), pp. 1658 - 1666 (2019)
Lipid bilayer composition influences the activity of the antimicrobial peptide dermcidin channel. Biophysical Journal 39.
Journal Article
10 (1), 925 (2019)
A molecular mechanism for transthyretin amyloidogenesis. Nature Communications 40.
Journal Article
363 (6429), pp. 875 - 880 (2019)
A pharmacological master key mechanism that unlocks the selectivity filter gate in K+ channels. Science