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Seminar by Prof. Christine Peter-Tittelbach

Universität Konstanz (Germany)

10 Apr 2019 15:30
10 Apr 2019 16:30
Lecture room 2009, Jülich GRS building (16.15)

Simulations have become an important complement to experimental structural biological approaches since they provide a molecular-level view on structural ensembles and dynamics of conformational transitions or aggregation processes on ns to ms timescales. In recent years, multiscale simulation methods that combine classical atomistic and coarse grained levels of resolution have gained popularity in the biomolecular simulation community. While the coarse grained level extends the accessible length and timescales compared to an all-atom model, a systematic link to an atomistic level of resolution allows to maintain information from a more accurate representation. In the talk I will present an example how such a multiresolution approach in combination with advanced analysis methods can  be used to investigate and characterize the structural variability of multidomain proteins and protein conjugates. I will show how dimensionality reduction can be employed to characterize the sampling of free energy landscapes of such multidomain systems and to assess the consistency of the sampling in models at different levels of resolution. These methods are optimally suited to identify, compare, and classify relevant conformational states and to guide the interpretation of the simulations with respect to experimental data.