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Institute for Advanced Simulations (IAS)

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IAS-5 / INM-9 focuses broadly on two key areas of molecular medicine: human diseases and human perception.

All cellular processes involve molecular recognition, i.e., the exquisite mechanisms by which biomolecules interact to form specific complexes. Uncovering the molecular basis underlying these mechanisms is essential to attain a systematic progress in pharmacological applications: drugs exert their beneficial effects due to their characteristic molecular structures and their ability to assume specific local interactions with their biomolecular targets. In addition, different mutations may alter protein-protein interactions and, therefore, be the cause of different disease conditions. A detailed molecular knowledge of all these events can be gained using computational approaches. Our laboratory uses multi-scale molecular simulations to face the challenge of understanding the molecular basis of cellular (especially neuronal) processes, in healthy and disease-caused deranged conditions. Because of the complexity of the systems under study, simulation approaches require massive parallel computing resources such as those available at the Jülich Supercomputing Center (JSC) at Forschungszentrum Jülich. Great part of the work is carried out in collaboration with experimental groups from our institute, RWTH-Aachen Clinics and worldwide.


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