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 (www.multiscale-modelling.eu) we have developed a transferable and extendable platform for multiscale materials simulations based in UNICORE workflow engine.