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New NIC Research Group "Computational Structural Biology"

Dr. Alexander SchugDr. Alexander Schug

The new research group "Computational Structural Biology" of the John von Neumann Institute for Computing (NIC) began work at Forschungszentrum Jülich in September 2017. The group is headed by Alexander Schug who studied physics at the University of Dortmund and obtained his doctorate in 2005 at Forschungszentrum Karlsruhe and the University of Dortmund. Afterwards, he worked as a postdoctoral scholar in Kobe (Japan) and San Diego (US) before becoming an assistant professor in chemistry (Umeå, Sweden). In 2011, he returned to Germany to head a Helmholtz Young Investigators Group at the Karlsruhe Institute of Technology. Schug has received multiple awards including a FIZ Chemie Berlin Preis from the German Chemical Society GdCH and a Google Faculty Research Award 2016. His general research interests include theoretical biophysics, biomolecular simulations, and high-performance computing (HPC)

At JSC, his group will leverage the constantly growing capabilities of HPC by integrating data from multiple sources in simulations to gain new insights into e.g. biomolecular structure and dynamics at atomic resolution as well as to understand neural cell tissue growth and differentiation. As understanding these properties is the key to understanding biological function, this work promises to provide significant new insights with impacts in fields ranging from basic molecular biology to pharmacological and medical research.

HPC simulation predicting the structure of a homodimerRecent research highlight: Homodimers are identical pairs of proteins (green and blue) that bind each other. The statistical analysis of large genomic databases identifies spatially adjacent protein parts, both within the protein (orange) or with its identical twin binding partner (red). This allows HPC simulations to predict the structure of the homodimer.

(Contact: Dr. Alexander Schug,

from JSC News No. 252, 10 October 2017