Kick-off: Bio-Structure Hub infrastructure offers services for researchers Bio-Structure Hub
An infrastructure for AI-based biomacromolecular structure prediction at the Heidelberg University Scientific Software Center
The Scientific Software Center (SSC) at Heidelberg University is pleased to announce that it now offers support for researchers in the prediction of biomacromolecular structures. These structures provide fundamental insights into molecular function and aid the conceptualization, design and analysis of experiments targeting molecular properties or pathways. Use cases extend beyond fundamental research to areas such as drug discovery or bioengineering. Computational methods to provide such information have benefitted from the recent advances in machine learning approaches to assemble biomolecular 3D structures from their sequences - a scientific breakthrough awarded the Nobel prize in Chemistry in 2024.
While these advances put great power into the hands of researchers, they also require a robust understanding of the capabilities and limitations of the different methods. As such, researchers need to invest time and resources into educating themselves and setting up suitable compute hardware and software tools in a research landscape that is changing very rapidly.
The Bio-Structure Hub aims to provide an accessible entry point into the world of computational structural biology. This is achieved through different support modes, ranging from brief consultation to detailed project support, by offering resources, including customized software and scripts, and by training. These services are aimed at researchers at Heidelberg University and local research institutions. The Bio-Structure Hub is being built sustainably following best practices to provide a long-term infrastructure. The project is launched and maintained by Dr. Christine Schulz, a computational chemist with experience in both academia and industry, providing her with the expertise to translate between simulations and experiments. Potential users of the Bio-Structure Hub are encouraged to contact Dr. Schulz via the Bio-Structure Hub website.
The Bio-Structure Hub is embedded in the SSC where it aligns with the SSC’s mission - to improve scientific software development practices at Heidelberg University and beyond, and to ensure reproducible science and research software sustainability.
The Bio-Structure Hub is enabled by funding from the Klaus-Tschira-Stiftung through the “Scientific Software” call and is currently funded for three years. With the success of the collaboration of the SSC team with Prof. Dr. Rebecca Wade in securing funding for the Bio-Structure Hub, Heidelberg University continues to position itself at the forefront of Research Software Engineering support and recognition, in line with the Amsterdam declaration. The funding line of the Klaus-Tschira Stiftung is one of the few recent funding opportunities supporting research software, and features competitively selected, innovative projects.