Bert L. de Groot

Max Planck Institute for Dynamics and Self-Organization — Germany

Biochemistry, Genetics and Molecular Biology · Life Sciences

78h-index32.5kcitations371works5.32yr avg
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Research Topics

Protein Structure and Dynamics(147), Ion channel regulation and function(69), Lipid Membrane Structure and Behavior(60), Spectroscopy and Quantum Chemical Studies(49), Enzyme Structure and Function(48)

Publications371 total

Atomistic Mechanism of Calcium-Mediated Inward Rectification of the MthK Potassium Channel by Solid-State NMR and MD Simulations
Journal of the American Chemical Society·2025· 1 citedOpen Access
Evaluation of the ABCG2 Charge Model in Protein–Ligand Binding Free-Energy Calculations
Journal of Chemical Information and Modeling·2025· 1 citedOpen Access
Anle138b binds predominantly to the central cavity in lipidic Aβ₄₀ fibrils and modulates fibril formation
Nature Communications·2025· 1 citedOpen Access
Evaluation of the ABCG2 charge model in protein–ligand binding affinity calculations
2025Open Access
Evaluation of the ABCG2 charge model in protein–ligand binding affinity calculations
2025· 1 citedOpen Access
Atomistic Mechanism of Calcium-Mediated Inward Rectification of the MthK Potassium Channel by Solid-State NMR and MD Simulations
2025Open Access
Quantification of the Impact of Structure Quality on Predicted Binding Free Energy Accuracy
Journal of Chemical Information and Modeling·2025· 6 citedOpen Access
The clinical drug candidate anle138b binds predominantly to the central cavity in lipidic Aβ₄₀ fibrils and modulates fibril formation.
2025Open Access
The clinical drug candidate anle138b binds predominantly to the central cavity in lipidic Aβ₄₀ fibrils and modulates fibril formation
2025Open Access
Effective polarization in potassium channel simulations: Ion conductance, occupancy, voltage response, and selectivity
Proceedings of the National Academy of Sciences·2025· 16 citedOpen Access
Free energy calculations for protein design
2025· 1 citedOpen Access
Free Energy Simulations to Quantitatively Study Biomolecule Stability and Binding
2025· 2 citedOpen Access
Improving p <i>K</i> <sub>a</sub> Predictions with Reparameterized Force Fields and Free Energy Calculations
Journal of Chemical Theory and Computation·2025· 5 citedOpen Access
The need to implement FAIR principles in biomolecular simulations
Nature Methods·2025· 38 citedOpen Access
Prospective Evaluation of Structure-Based Simulations Reveal Their Ability to Predict the Impact of Kinase Mutations on Inhibitor Binding
The Journal of Physical Chemistry B·2025· 9 citedOpen Access
Scaling of the GROMACS Molecular Dynamics Code to 65k CPU Cores on an HPC Cluster
Journal of Computational Chemistry·2025· 8 citedOpen Access
BPS2025 - Charge scaling in potassium channel simulations: Conductance, ion occupancy, voltage response, and selectivity
Biophysical Journal·2025
BPS2025 - Charge scaling in potassium channel simulations: Conductance, ion occupancy, voltage response, and selectivity
Biophysical Journal·2025
BPS2025 - Calcium binding to the MthK pore affects selectivity filter occupancy
Biophysical Journal·2025
Lipidic folding pathway of α-Synuclein via a toxic oligomer
Nature Communications·2025· 15 citedOpen Access
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Frequent Co-authors

Helmut Grubmüller(19), Vytautas Gapsys(9), Daniel Seeliger(7), Jochen S. Hub(6), Carsten Kutzner(4), Ulrich Zachariae(4), Matteo Aldeghi(4), Sarah Rauscher(3), David van der Spoel(3), Andrea Amadei(3), Daan M. F. van Aalten(3), H. J. C. Berendsen(3), Jing Huang(2), Grzegorz Nawrocki(2), Ting Ran(2), Michael Feig(2), Alexander D. MacKerell(2), Oliver F. Lange(2), Szilárd Páll(2), Martin Fechner(2)