Hybrid Data Analysis and Integration for Structural Biology

The use case Hybrid Data Analysis and Integration for Structural Biology deals with the determination of structural ensembles of biomolecular complexes required to understand their biological functions. Single experimental techniques cannot describe the complex conformational space and temporal dynamics, and thus the integration of many complementary data with advanced computational modeling is essential. The project vision is to develop the concepts and methods needed to integrate experimental data from NMR spectroscopy, single-particle cryo-electron microscopy, and co-evolution analysis of genetic sequences with molecular dynamics simulations. The required computational tools such as Bayesian modeling, enhanced sampling techniques, multidimensional statistical inference, feature extraction, and pattern recognition, will be developed within the algorithmic and technological framework of the Helmholtz Data Federation (HDF).

This use case is a joint effort of the Institute of Complex Systems - Structural Biochemistry (ICS-6), HelmholzZentrum München - Institute of Structural Biology (STB), Juelich Supercomputing Centre (JSC), and Steinbuch Centre for Computing (SCC).