Our research aims at quantitatively understanding the structural and dynamical mechanism of biomolecular folding and function in computer simulations. We focus on systems of high biological relevance in the context of genetic regulation, among them Two-Component Signal Transduction Systems and regulatory ncRNA like Riboswitches. A typical challenge in these simulations is reaching sufficiently long timescales while maintaining a realistic description of the system. We therefore develop novel computational tools in a multi-scaling approach and combine efficient sampling techniques at a coarse-grained level of description with more expensive detailed models. Ultimately, the knowledge gained on the biomolecular systems might find application in synthetic biology or pharmacology by controlling genetic regulation and help develop modules for synthetic biology.

2011+ Helmholtz Junior Group Leader, Karlsruhe Institute of Technology, Steinbuch Centre for Computing & Department of Physics, Germany; Multiscale Biomolecular Simulation

2010-2011 Assistant Professor, Department of Chemistry, Umeå University, Sweden; Theoretical Biophysics, Molecular Dynamics, Protein & RNA Folding and Function

2006-2010 Postdoctoral Scholar, University of California, San Diego, USA; Postdoctoral Mentor: Prof. JosÈ N. Onuchic, Interconnection of Protein/RNA- Folding and Function

2005-2005 Postdoctoral Scholar, Kobe University, Japan; Postdoctoral Mentor: Prof. Shigenori Tanaka, Ab-initio Calculation of Biomolecules, esp. Nuclear Receptors

2002-2005 Doctorate in Physics, Research Center Karlsruhe and University of Dortmund, Germany; Advisor: Prof. Wolfgang Wenzel, Protein Structure Prediction

1996-2001 Diploma in Physics, University of Dortmund, Germany

·         R. Nechushtaia et al., Allostery in the ferredoxin protein motif does not involve a conformational switch. Proc. Natl. Acad. Sci. U.S.A., 108:2240-2245, 2011.

·         A. Schug and J.N. Onuchic. From protein folding to protein function and biomolecular binding by energy landscape theory. Curr. Opin. Pharm. 10:709-714, 2010.

·         A. Schug et al., Computational modeling of phosphotransfer complexes in two-component signaling. Meth. Enzymol., 471:43-58, 2010.

·         A. Schug et al., High resolution protein complexes from integrating genomic information with molecular simulation. Proc. Nat. Acad. Sci. U.S.A., 106:22124– 22129, 2009.

·         Y. Gambin et al., Direct single-molecule observation of a protein living in two opposed native structures. Proc. Nat. Acad. Sci. U.S.A., 106:10153–10158, 2009.

·         P.C. Whitford et al., Non-local helix formation is key to understanding SAM-1 riboswitch function. Biophys. J. Letters, 96:7–9, 2009.

·         A. Schug et al., Mutations as trapdoors to two competing native conformations of the rop-dimer. Proc. Nat. Acad. Sci. U.S.A., 104:17674–17679, 2007.