Theoretical and Computational Biophysics
Our research aims at an understanding of the physics and function of proteins, protein complexes, and other biomolecular structures at the atomic level. For this purpose, complex computer simulations of the atomistic dynamics are carried out.
Two topics characterize the field of research:
- How do particular proteins perform their function? What is the underlying mechanism of these »nano machines«?
- How can we theoretically describe these highly complex and irregular biomolecules as many-body-systems efficiently and properly?
New statistical mechanics concepts, quantum hybrid methods, and efficient parallel simulation algorithms and codes are the methodological focus of the department.
Both lines of questions phrased above are closely interlinked. Progress in the understanding of the physics of proteins, on the one hand, enables improved and more realistic simulation techniques, which allow to study a growing number of biochemical processes in great detail. Through analysis of well-understood mechanisms, on the other hand, one can learn to separate relevant aspects in protein dynamics from irrelevant ones—which is prerequisite for the construction of effective protein models. In short, we find a close interplay between theory development, algorithmic progress, and application.
Research and project groups
Helmut Grubmüller—Theoretical & Computational Biophysics
Bert de Groot—Computational Biomolecular Dynamics Website
