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Institute for Advanced Simulation (IAS)

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Root hair growth


  • Heather Youngs (Department of Biological Sciences, Michigan Technological University, USA)
  • Caroline Taylor (Department of Chemistry & Department of Physics, Michigan Technological University, USA)

Root hair growth of Arabidopsis serves as a model system for cell growth. In this project, we combine experimental, computational, and analytical methods to study the effect of the cell wall properties on growth and morphologies of root hairs.

Microcanonical REMD


  • Parimal Kar (Department of Physics, Michigan Technological University, USA)
  • Walter Nadler (JSC, Forschungszentrum Jülich, Germany)

In microcanonical simulations the total energy of the system under study is kept constant. We are investigating the effectiveness of combining microcanonical molecular dynamics simulations with replica exchange.

Protein simulations under constraints


  • Christoph Honisch (IAS, Forschungszentrum Jülich & Department of Physics, University of Münster, Germany)
  • Sandipan Mohanty (NIC, Forschungszentrum Jülich, Germany)

We use dihedral and distant constraints derived from secondary structure prediction methods and homology modeling to focus the search of Monte Carlo based simulations on regions of interest. Using these constraints, we expect to improve our structure prediction compared to existing templates.