CV and Publications
Alexander Schug
Current Position
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10/2019 - 09/2024
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Professor (W2), University Duisburg/Essen, Germany Research Field: Computational Structural Biology |
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09/2017 - 09/2024
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Head of Neumann Institute for Computing (NIC) Research Group "Computational Structural Biology", Institute for Advanced Simulation (IAS), Jülich Supercomputing Centre (JSC), Forschungszentrum Jülich (FZJ), Germany Research Field: Computational Structural Biology |
Research Experience
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04/2016+
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Head of Research Group (tenured), Scientific Computing Center (SCC) & Department of Physics, Karlsruhe Institute of Technology (KIT), Germany Research Field: Biomolecular Simulation |
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04/2011- 03/2016
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Helmholtz Young Investigator Group Leader & KIT Associate Fellow,, Scientific Computing Center (SCC) & Department of Physics, Karlsruhe Institute of Technology (KIT), Germany Research Field: Biomolecular Simulation |
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09/2010 - 03/2011
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Assistant Professor (“Forskarassistent”), Department of Chemistry, Umeå University, Sweden Research Fields: Theoretical Biophysics, Molecular Dynamics, Protein & RNA Folding and Function |
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01/2006 - 08/2010
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Postdoctoral Scholar, University of California, San Diego, USA Research Field: Interconnection of Protein/RNA Folding and Function |
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05/2005 - 11/2005
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Postdoctoral Scholar, Kobe University, Japan Research Field: Ab-initio Calculation of Biomoleculues |
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02/2002 - 04/2005
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Graduate Researcher, Research Center Karlsruhe, Germany Research Field: Protein Structure Prediction |
Selected Research Articles
- Weiel, M., Götz, M., Klein, A., Coquelin, D., Floca, R., & Schug, A. (2021). Dynamic particle swarm optimization of biomolecular simulation parameters with flexible objective functions. Nature Machine Intelligence, 1-8.
- Bockwoldt, M., Houry, D., Niere, M., Gossmann, T. I., Reinartz, I., Schug, A., ... & Heiland, I. (2019). Identification of evolutionary and kinetic drivers of NAD-dependent signaling. Proceedings of the National Academy of Sciences, 116(32), 15957-15966.
- Luo, Y.*, Ahmad, M.*, Schug, A.+, & Tsotsalas, M+. (2019). Rising up: hierarchical metal–organic frameworks in experiments and simulations. Advanced materials, 31(26), 1901744. * contributed equally, + joint corresponding authors
- Uguzzoni, G*., Lovis, S. J.*, Oteri, F., Schug, A.+, Szurmant, H.+, & Weigt, M.+ (2017). Large-scale identification of coevolution signals across homo-oligomeric protein interfaces by direct coupling analysis. Proceedings of the National Academy of Sciences, 114(13), E2662-E2671. * contributed equally, + joint corresponding authors
- Stanganello, E., Hagemann, A. I., Mattes, B., Sinner, C., Meyen, D., Weber, S., Schug, A., ... & Scholpp, S. (2015). Filopodia-based Wnt transport during vertebrate tissue patterning. Nature communications, 6(1), 1-14.
- De Leonardis, E.*, Lutz, B.*, Ratz, S., Cocco, S., Monasson, R., Schug, A.+, & Weigt, M.+ (2015). Direct-Coupling Analysis of nucleotide coevolution facilitates RNA secondary and tertiary structure prediction. Nucleic acids research, 43(21), 10444-10455. * contributed equally, + joint corresponding authors
- Lutz, B., Faber, M., Verma, A., Klumpp, S., & Schug, A. (2014). Differences between cotranscriptional and free riboswitch folding. Nucleic acids research, 42(4), 2687-2696.
- Dago, A. E.*, Schug, A.*, Procaccini, A., Hoch, J. A., Weigt, M., & Szurmant, H. (2012). Structural basis of histidine kinase autophosphorylation deduced by integrating genomics, molecular dynamics, and mutagenesis. Proceedings of the National Academy of Sciences, 109(26), E1733-E1742. * contributed equally
- Schug, A., Weigt, M., Onuchic, J. N., Hwa, T., & Szurmant, H. (2009). High-resolution protein complexes from integrating genomic information with molecular simulation. Proceedings of the National Academy of Sciences, 106(52), 22124-22129.
- Schug, A., Whitford, P. C., Levy, Y., & Onuchic, J. N. (2007). Mutations as trapdoors to two competing native conformations of the Rop-dimer. Proceedings of the National Academy of Sciences, 104(45), 17674-17679.
Find a complete list of all publications here.