Publications of B. L. de Groot
All genres
Journal Article (161)
1.
Journal Article
62 (7), pp. 1691 - 1711 (2022)
GROMACS in the cloud: A global supercomputer to speed up alchemical drug design. Journal of Chemical Infomation and Modeling 2.
Journal Article
65 (3), pp. 2548 - 2557 (2022)
Repositioning food and drug administration-approved drugs for inhibiting Biliverdin IXβ reductase B as a novel thrombocytopenia therapeutic target. Journal of Medicinal Chemistry 3.
Journal Article
433 (17), 167002 (2021)
The persistent question of potassium channel permeation mechanisms. Journal of Molecular Biology 4.
Journal Article
4, 61 (2021)
Accurate absolute free energies for ligand-protein binding based on non-equilibrium approaches. Communications Chemistry 5.
Journal Article
8 (3), pp. 421 - 430 (2021)
Structural plasticity of the selectivity filter in a nonselective ion channel. IUCrJ 6.
Journal Article
125 (17), pp. 4241 - 4261 (2021)
Challenges encountered applying equilibrium and nonequilibrium binding free energy calculations. Journal of Physical Chemistry B 7.
Journal Article
12 (12), pp. 3195 - 3201 (2021)
One plus one makes three: Triangular coupling of correlated amino acid mutations. Journal of Physical Chemistry Letters 8.
Journal Article
17 (3), pp. 1922 - 1930 (2021)
ATP-magnesium coordination: Protein structure-based force field evaluation and corrections. Journal of Chemical Theory and Computation 9.
Journal Article
50 (2), pp. 181 - 186 (2021)
Lipid–protein forces predict conformational changes in a mechanosensitive channel. European Biophysics Journal 10.
Journal Article
50 (2), pp. 107 - 108 (2021)
Special issue: Multicomponent lipid membranes—how molecular organisation leads to function. European Biophysics Journal 11.
Journal Article
50 (2), pp. 159 - 172 (2021)
Structure, gating and interactions of the voltage-dependent anion channel. European Biophysics Journal 12.
Journal Article
590 (7846), pp. 509 - 514 (2021)
Visualization of the mechanosensitive ion channel MscS under membrane tension. Nature 13.
Journal Article
35 (1), pp. 49 - 61 (2021)
Non-equilibrium approach for binding free energies in cyclodextrins in SAMPL7: force fields and software. Journal of Computer-Aided Molecular Design 14.
Journal Article
16 (11), p. 1237-1245 (2020)
Structural basis for antibiotic action of the B1 antivitamin 2′-methoxy-thiamine. Nature Chemical Biology 15.
Journal Article
9, e57589 (2020)
On the importance of statistics in molecular simulations for thermodynamics, kinetics and simulation box size. eLife 16.
Journal Article
7 (5), pp. 835 - 843 (2020)
The structure of a potassium-selective ion channel reveals a hydrophobic gate regulating ion permeation. IUCrJ 17.
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 18.
Journal Article
17, 13 (2020)
Non-active site mutants of HIV-1 protease influence resistance and sensitisation towards protease inhibitors. Retrovirology 19.
Journal Article
11, 2162 (2020)
Lipid-protein interactions modulate the conformational equilibrium of a potassium channel. Nature Communications 20.
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