Publikationen von Bert L. de Groot
Alle Typen
Zeitschriftenartikel (198)
1.
Zeitschriftenartikel
Resolving coupled pH titrations using alchemical free energy calculations. Journal of Computational Chemistry (2024)
2.
Zeitschriftenartikel
121 (7), e2319682121 (2024)
Molecular basis for human aquaporin inhibition. PNAS 3.
Zeitschriftenartikel
20 (2), S. 914 - 925 (2024)
Guidelines for Free-Energy Calculations Involving Charge Changes. Journal of Chemical Theory and Computation 4.
Zeitschriftenartikel
19 (21), S. 7833 - 7845 (2023)
Accurately Predicting Protein pKa Values Using Nonequilibrium Alchemy. Journal of Chemical Theory and Computation 5.
Zeitschriftenartikel
155 (8), e202213166 (2023)
Interactions between selectivity filter and pore helix control filter gating in the MthK channel. Journal of General Physiology 6.
Zeitschriftenartikel
19 (9), S. 2574 - 2589 (2023)
Ion Conduction Mechanisms in Potassium Channels Revealed by Permeation Cycles. Journal of Chemical Theory and Computation 7.
Zeitschriftenartikel
6, 82 (2023)
Automated relative binding free energy calculations from SMILES to ΔΔG. Communications Chemistry 8.
Zeitschriftenartikel
14 (1), 2178 (2023)
Central cavity dehydration as a gating mechanism of potassium channels. Nature Communications 9.
Zeitschriftenartikel
299 (4), 103034 (2023)
Molecular dynamics simulations reveal the importance of amyloid-beta oligomer β-sheet edge conformations in membrane permeabilization. The Journal of Biological Chemistry 10.
Zeitschriftenartikel
13 (1), e1622 (2023)
Pre-exascale HPC approaches for molecular dynamics simulations. Covid-19 research: A use case. Wiley Interdisciplinary Reviews: Computational Molecular Science 11.
Zeitschriftenartikel
13 (1), 6810 (2022)
The 3D structure of lipidic fibrils of α-synuclein. Nature Communications 12.
Zeitschriftenartikel
18 (10), S. 6259 - 6270 (2022)
Chemical Space Exploration with Active Learning and Alchemical Free Energies. Journal of Chemical Theory and Computation 13.
Zeitschriftenartikel
13, S. 5385 - 5394 (2022)
The clinical drug candidate anle138b binds in a cavity of lipidic α-synuclein fibrils. Nature Communications 14.
Zeitschriftenartikel
62 (7), S. 1691 - 1711 (2022)
GROMACS in the cloud: A global supercomputer to speed up alchemical drug design. Journal of Chemical Information and Modeling 15.
Zeitschriftenartikel
62 (5), S. 1172 - 1177 (2022)
Pre-exascale computing of protein-ligand binding free energies with open source software for drug design. Journal of Chemical Information and Modeling 16.
Zeitschriftenartikel
144 (9), S. 4147 - 4157 (2022)
Direct detection of bound ammonium ions in the selectivity filter of ion channels by solid-state NMR. Journal of the American Chemical Society 17.
Zeitschriftenartikel
65 (3), S. 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 18.
Zeitschriftenartikel
13, 3792 (2022)
A litmus test for classifying recognition mechanisms of transiently binding proteins. Nature Communications 19.
Zeitschriftenartikel
12, S. 13958 - 13971 (2021)
Alchemical absolute protein-ligand binding free energies for drug design. Chemical Science 20.
Zeitschriftenartikel
433 (17), 167002 (2021)
The persistent question of potassium channel permeation mechanisms. Journal of Molecular Biology