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Major Research Interests
The question 'How do proteins work?' is our driving force. We study biomolecular dynamics and function by atomistic molecular dynamics and QM/MM simulations. Emphasis is on protein function, as well as on protein/DNA/RNA interactions.
Available projects address nuclear pore transport, the ribosome, molecular motors such as the F-ATPase (Fig. 2), protein unfolding as well as the interaction with radiation with focus on single molecules, typically in close collaboration with experimental groups. The simulation of single molecule AFM experiments by force probe techniques helps us to reveal mechanisms of protein function involving mechanical stress such as the muscular force sensor Titin Kinase, and so do improved methods to calculate thermodynamic quantities from simulations (Fig. 2). We are continuously advancing our simulation techniques and scalability on massively parallel computers. The group of ca. 15 PhD students and postdocs shares a strong background mainly in physics and scientific computing, but also in chemistry and biology. We enjoy exclusive access to a high-performance linux cluster of ca. 20.000 processor cores and ca. 1250 GPUs (Figure 3).
The question 'How do proteins work?' is our driving force. We study biomolecular dynamics and function by atomistic molecular dynamics and QM/MM simulations. Emphasis is on protein function, as well as on protein/DNA/RNA interactions.
Available projects address nuclear pore transport, the ribosome, molecular motors such as the F-ATPase (Fig. 2), protein unfolding as well as the interaction with radiation with focus on single molecules, typically in close collaboration with experimental groups. The simulation of single molecule AFM experiments by force probe techniques helps us to reveal mechanisms of protein function involving mechanical stress such as the muscular force sensor Titin Kinase, and so do improved methods to calculate thermodynamic quantities from simulations (Fig. 2). We are continuously advancing our simulation techniques and scalability on massively parallel computers. The group of ca. 15 PhD students and postdocs shares a strong background mainly in physics and scientific computing, but also in chemistry and biology. We enjoy exclusive access to a high-performance linux cluster of ca. 20.000 processor cores and ca. 1250 GPUs (Figure 3).
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JOURNAL OF CHEMICAL INFORMATION AND MODELINGno. 24 (2023): 7807-7815
EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERSno. SUPPL 1 (2023): S188-S188
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EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERSno. SUPPL 1 (2023): S39-S39
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