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March 31st, 2016 by editor



In view of the challenges of modern biotechnology and medicine, the simulation of large biomolecules in atomic representation with its immense length and time scales of interest remains far beyond the capacity of computer power currently available, at least with respect to a reliable conformational analysis. As a consequence, there is an increasing need for reduced models that still allow to describe the relevant dynamical properties while at the same time being less complex The project is based on the core project of the two groups involved: the construction of conformation dynamics algorithms based on the transfer operator approach. This approach defines a unique framework for (a) the identification of main biomolecular conformations as metastable sets, (b) the characterization of molecular flexibility within a conformation, (c) the computation of transition probabilities between the main conformations, and (d) the detection of the associated transition pathways. The vision of the present project is further development of this approach towards application of larger biomolecules like proteins or DNA segments by means of novel hierarchical models and algorithms and their efficient implementation.

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