Speaker
Bert de Groot
(Max Planck Institute for Biophysical Chemistry)
Description
Everything the living things do can be understood in terms of the jiggling and wiggling of atoms". This insight of Richard Feynmann is the basic motivation for molecular dynamics simulations, that explore the dynamics of biomolecular machines at the atomic level to unravel their unusual variety of functions, optimized through billions of years of evolution. Molecular dynamics simulation results will be presented that provide an accurate and detailed view on two primary biological processes: neuronal signal transduction through the action of potassium ion channels and the mechanism of multispecific molecular recognition in protein degradation.
Prof. Bert de Groot
Max Planck Institute for Biophysical Chemistry, Göttingen, Germany
Bert de Groot is Head of the computational bimolecular dynamics group at the Max-Planck Institute for Biophysical Chemistry, Göttingen, Germany and Adjunct Professor at the Physics Faculty of the University of Göttingen. His research interests are on 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;
the use of reduced dimensionality methods not only to analyse molecular dynamics sim- ulation trajectories but also to develop novel simulation techniques tailored at enhancing simulation efficiency;
the use of molecular dynamics simulations and related techniques in the elucidation and refinement of macromolecular structures based on experimental data (x- ray, NMR, EM);
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.
