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Nanoscale and Biomolecular Simulation

Welcome to the website of Wolfgang Wenzel's Research Group focused on the "Nanoscale and Biomolecular Simulation," one of the topics researched in Functional Molecules at the Institute of Nanotechnology (INT) at the Karlsruhe Institute of Technology.








Spin-Crossover and Massive Anisotropy Switching of 5d Transition Metal Atoms on Graphene Nanoflakes

In spin crossover phenomena, the magnetic moment of a molecule is switched by external means. Here we theoretically predict that several 5d-transition metals (TMs) adsorbed on finite graphene flakes undergo a spin crossover, resulting from multiple adsorption minima, that are absent in the zero-dimensional limit of benzene and the two-dimensional limit of graphene. The different spin states are stable at finite temperature and can be reversibly switched with an electric field. The system undergoes a change in magnetic anisotropy upon spin crossover, which facilitates read-out of the spin state. The TM-decorated nanoflakes thus act as fully controlled single-ion magnetic switches.

Folding and Self-Assembly of the TatA Translocation Pore Based on a Charge Zipper Mechanism

► Charge zippers as a new concept for folding and assembly of membrane proteins ► 3D structure of TatA pore explains translocation of folded proteins across membrane ► Ladders of salt bridges connect an amphiphilic palisade that can span the bilayer ► MD simulations and specific charge mutations support the charge zipper model

Membrane Proteins