Publikationen von B. L. de Groot
Alle Typen
Zeitschriftenartikel (198)
Zeitschriftenartikel
74 (1), S. 27 - 43 (2020)
Enhancing NMR derived ensembles with kinetics on multiple timescales. Journal of Biomolecular NMR
Zeitschriftenartikel
33, S. 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
Zeitschriftenartikel
10, 5366 (2019)
Molecular mechanism of a potassium channel gating through activation gate-selectivity filter coupling. Nature Communications
Zeitschriftenartikel
40 (27), S. 2418 - 2431 (2019)
More bang for your buck: Improved use of GPU nodes for GROMACS 2018. Journal of Computational Chemistry
Zeitschriftenartikel
5 (8), S. 1468 - 1474 (2019)
Predicting kinase inhibitor resistance: Physics-based and data-driven approaches. ACS Central Science
Zeitschriftenartikel
5 (7), eaaw6756 (2019)
The conduction pathway of potassium channels is water free under physiological conditions. Science Advances
Zeitschriftenartikel
8, e44718 (2019)
Comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size'. eLife
Zeitschriftenartikel
40 (6), S. 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
Zeitschriftenartikel
116 (9), S. 1658 - 1666 (2019)
Lipid bilayer composition influences the activity of the antimicrobial peptide dermcidin channel. Biophysical Journal
Zeitschriftenartikel
10 (1), 925 (2019)
A molecular mechanism for transthyretin amyloidogenesis. Nature Communications
Zeitschriftenartikel
363 (6429), S. 875 - 880 (2019)
A pharmacological master key mechanism that unlocks the selectivity filter gate in K+ channels. Science
Zeitschriftenartikel
116 (3), S. 1059 - 1064 (2019)
Conotoxin κM-RIIIJ, a tool targeting asymmetric heteromeric Kv1 channels. Proceedings of the National Academy of Sciences of the United States of America
Zeitschriftenartikel
116 (1), S. 4 - 11 (2019)
GROmaρs: A GROMACS-based toolset to analyze density maps derived from molecular dynamics simulations. Biophysical Journal
Zeitschriftenartikel
15 (1), S. 698 - 707 (2019)
Interpretation of interfacial protein spectra with enhanced molecular simulation ensembles. Journal of Chemical Theory and Computation
Zeitschriftenartikel
150 (16), 164120 (2019)
Identification of kinetic order parameters for non-equilibrium dynamics. The Journal of Chemical Physics
Zeitschriftenartikel
141 (2), S. 858 - 869 (2019)
Mechanistic insights into microsecond time-scale motion of solid proteins using complementary 15N and 1H relaxation dispersion techniques. Journal of the American Chemical Society
Zeitschriftenartikel
4 (12), S. 1708 - 1718 (2018)
Accurate estimation of ligand binding affinity changes upon protein mutation. ACS Central Science
Zeitschriftenartikel
122 (39), S. 7924 - 7930 (2018)
Quantifying asymmetry of multimeric proteins. The Journal of Physical Chemistry A
Zeitschriftenartikel
10 (8), S. 813 - 820 (2018)
Direct knock-on of desolvated ions governs strict ion selectivity in K+ channels. Nature Chemistry
Zeitschriftenartikel
14 (7), S. 3397 - 3408 (2018)
Consistent prediction of mutation effect on drug binding in HIV-1 protease using alchemical calculations. Journal of Chemical Theory and Computation