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The nanoscale and biomolecular simulation group at the Institute for Nanotechnology helps interpret and design experiments in the areas of nanoscale structure formation and function.


In the area of biophysics the group develops and applies efficient simulation methods, in particular with the in-house tool SIMONA, to model biomolecular structure and conformational change at the atomistic level, with applications in protein structure prediction, the description of biomolecular interactions and in-silico drug discovery. Many calculations are performed using the Poem@Home worldwide distributed computational network, maintained by the group, which is presently has over 29,000 participants in more than 120 countries. Using these methods we have been able to elucidate genetic causes for human developmental disorders, develop several nanomolar inhibitors for important drug targets and characterize the interactions of proteins with nanoparticles, also with respect to their toxicity.


In field of nanoscale materials simulations we develop and apply methods for multi-scale simulations, with particular emphasis on nanoscale electronics (single molecule electronics, organic electronics) and carbon based systems with emphasis on graphene and carbon nanotubes. As multi-scale methods cover a several different space and/or time scales it is important to interlink different formalisms to construct an accurate model, technically implemented in workflows. In the MMM@HPC project ( we have developed a transferable and extendable platform for multiscale materials simulations based in UNICORE workflow engine.

Research Highlights

Influence of meso and nanoscale structure
Influence of meso and nanoscale structure on the properties of highly efficient small molecule solar cells The nanoscale morphology of the bulk heterojunction absorber layer in an organic solar cell (OSC) is of key importance for its efficiency. The morphology of high performance vacuum-processed, small molecule OSCs based on oligothiophene derivatives (DCV5T-Me) blended with C60 on various length scales is studied.
Influence of meso and nanoscale structure
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