Regensburg 2022 – scientific programme

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BP: Fachverband Biologische Physik

BP 2: Computational Biophysics and Neuroscience

BP 2.4: Invited Talk

Monday, September 5, 2022, 10:15–10:45, H13

Integrative modeling of dynamic biomolecular structures — •Holger Gohlke — Institute for Pharmaceutical and Medicinal Chemistry, Heinrich Heine University Düsseldorf, 40225 Düsseldorf, Germany — John von Neumann Institute for Computing (NIC), Jülich Supercomputing Centre (JSC), Institute of Biological Information Processing (IBI-7: Structural Biochemistry), and Institute of Bio- and Geosciences (IBG-4: Bioinformatics), Forschungszentrum Jülich GmbH, 52425 Jülich, Germany

Structures of biomacromolecules and their complexes are essential to understand the underlying molecular mechanisms of the biological processes. If biomolecular systems are complex, information from multiple experimental and computational methods is combined by integrative modeling (IM) for generating integrative structure models. We will describe how molecular modeling and simulations contributed to a high-resolution NMR characterization of all apparent states of the prototypic 10*23 DNAzyme and to rationally selecting a single-atom replacement, with which the performance of the DNAzyme could be considerably enhanced. Furthermore, we will address how to overcome the sparsity of FRET experiments to provide state-specific structural information of complex dynamic biomolecular assemblies and probe the robustness of Maximum Entropy Method reconstructions for a flexible system with ordered parts using FRET data as experimental information.