Frontiers of Science: Prof. Bert deGroot


December 16, 2021    
12:00 pm - 1:00 pm

December 16th
at 12:00
Virtual event
Prof. Bert deGroot, Max Plank Institute for Biophysical Chemistry, Germany
The molecular dynamics of potassium channel permeation, selectivity and gating
host: Parthiban Marimuthu (

Register latest December 15th at 12:00

Students and early-career postdocs are welcome to share a virtual cup of coffee and discuss with Prof. Bert deGroot after the seminar. This is a great possibility to learn hosting skills in friendly environment and create connections for future. Every student are welcome to join, in spite of which research group they belong to.

If you got interested, after registering to the event please send an email to

Professor Bert deGroot’s research interest are protein structure-dynamics-function relationships, studied by computational techniques. In particular the use of large-scale molecular dynamics simulations and related techniques for the study of biomolecular dynamics at the atomic level tailored to unravel the functional mechanism of proteins and other biological macromolecules and complexes.
He is also interest in the use of reduced dimensionality methods not only to analyse molecular dynamics simulation trajectories but also to develop novel simulation techniques tailored at enhancing simulation efficiency.

Prof. deGroot is also interested in use of molecular dynamics simulations and related techniques in the elucidation and refinement of macromolecular structures based on experimental data (x-ray, NMR, EM), and development and application of alternative simulation approaches, like the CONCOORD method, to address questions that because of size and/or timescale issues are not accessible by conventional molecular dynamics simulations.

Selected publications
Gapsys, V.; Yildirim, A.; Aldeghi, M.; Khalak, Y.; van der Spoel, D.; de Groot, B. L.: Accurate absolute free energies for ligand-protein binding based on non-equilibrium approaches. Communications Chemistry 4, 61 (2021)

Rabe von Pappenheim, F.; Aldeghi, M.; Shome, B.; Begley, T.; de Groot, B. L.; Tittmann, K.: Structural basis for antibiotic action of the B1 antivitamin 2′-methoxy-thiamine. Nature Chemical Biology 16 (11), p. 1237-1245 (2020)

Gu, R. X.; de Groot, B. L.: Lipid-protein interactions modulate the conformational equilibrium of a potassium channel. Nature Communications 11, 2162 (2020)

Gapsys, V.; Perez-Benito, L.; Aldeghi, M.; Seeliger, D.; Van Vlijmen, H.; Tresadern, G.; de Groot, B. L.: Large scale relative protein ligand binding affinities using non-equilibrium alchemy. Chemical Science 11 (4), pp. 1140 – 1152 (2020)


General information

  • All autumn 2021 Frontiers of Science seminars are arranged online as eTALKs.
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