Bert L de Groot

53PUBLICATIONS
175CO-AUTHORS
Computational chemistryOptical properties of materialsHydrometallurgyCatalysis and mechanisms of reactionsAutoimmunity
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Publications (53)

|Jun 15, 2026
Enhancing Relative Binding Free Energy Calculation with Grand Canonical Monte Carlo, Water-swap Monte Carlo, Terminal-flip Monte Carlo and Replica Exchange Solute Tempering.

|May 07, 2026
Hydrophobic and lipid-mediated gating mechanism revealed by low-conductance MthK mutants.

|Dec 23, 2025
One pocket to activate them all (?): Efforts on understanding the modulator pocket in K2P channels.

Edward Mendez-Otalvaro, Wojciech Kopec, Marcus Schewe

|Dec 22, 2025
Structural insights into AQP3 channel closure upon pH and redox changes reveal an autoregulatory molecular mechanism.

Peng Huang, Raminta Venskutonytė, Carter J Wilson

|Oct 30, 2025
Evaluation of the ABCG2 Charge Model in Protein-Ligand Binding Free-Energy Calculations.

Sudarshan Behera, Vytautas Gapsys, Bert L de Groot

|Oct 03, 2025
Anle138b binds predominantly to the central cavity in lipidic Aβ₄₀ fibrils and modulates fibril formation.

Mookyoung Han, Benedikt Frieg, Dirk Matthes

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Frequent Collaborators

22 joint publications

Vytautas Gapsys

8 joint publications

Wojciech Kopec

7 joint publications

Gary Tresadern

6 joint publications

Loren B Andreas