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NFDI4Health Local Data Hubs Implementing a Tailored Metadata Schema for Health Data

Abstract (Expand)

Introduction: NFDI4Health is a consortium funded by the German Research Foundation to make structured health data findable and accessible internationally according to the FAIR principles. Its goal is …s. Its goal is bringing data users and Data Holding Organizations (DHOs) together. It mainly considers DHOs conducting epidemiological and public health studies or clinical trials. Methods: Local data hubs (LDH) are provided for such DHOs to connect decentralized local research data management within their organizations with the option of publishing shareable metadata via centralized NFDI4Health services such as the German central Health Study Hub. The LDH platform is based on FAIRDOM SEEK and provides a complete and flexible, locally controlled data and information management platform for health research data. A tailored NFDI4Health metadata schema for studies and their corresponding resources has been developed which is fully supported by the LDH software, e.g. for metadata transfer to other NFDI4Health services. Results: The SEEK platform has been technically enhanced to support extended metadata structures tailored to the needs of the user communities in addition to the existing metadata structuring of SEEK. Conclusion: With the LDH and the MDS, the NFDI4Health provides all DHOs with a standardized and free and open source research data management platform for the FAIR exchange of structured health data.

Authors: Xiaoming Hu, Haitham Abaza, Rene Hänsel, Masoud Abedi, Martin Golebiewski, Wolfgang Müller, Frank Meineke

Date Published: 30th Aug 2024

Publication Type: InProceedings

Using Health IT Standards to Facilitate Metadata Exchange Between Research Data Management Systems

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The National Research Data Infrastructure for Personal Health Data (NFDI4Health) uses Local Data Hubs (LDHs) to manage locally research studies, documents and sensitive personal data to support controlled …ort controlled data sharing. While research data management (RDM) systems facilitate the storage and preparation of data and metadata as well as organizational access, they often lack support for interoperability standards of the application domain. To support the exchange with external registries of research studies, we chose 17 attributes to characterize the most relevant aspects of clinical trials (in the following named “metadata profile”). We implemented the metadata profile in the RDM system FAIRDOM SEEK using core attributes and SEEK’s extended metadata feature and created a mapping conforming to the Health Level 7 Fast Healthcare Interoperability Resources (FHIR) standard version R4. Finally, we implemented a prototype application interface for exports in FHIR-JSON format. We plan to extend the interface to serve central registries and support specific FHIR Implementation Guides from various use cases.

Authors: Matthias Löbe, Xiaoming Hu, Sophie A.I. Klopfenstein

Date Published: 22nd Aug 2024

Publication Type: Journal

EDITORIAL: Chemical Compound Space Exploration by Multiscale High-Throughput Screening and Machine Learning

Abstract

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Authors: Ganna Gryn’ova, Tristan Bereau, Carolin Müller, Pascal Friederich, Rebecca C. Wade, Ariane Nunes-Alves, Thereza A. Soares, Kenneth Merz

Date Published: 12th Aug 2024

Publication Type: Journal

Non-adiabatic molecular dynamics simulations provide new insights into the exciton transfer in the Fenna–Matthews–Olson complex

Abstract (Expand)

A trajectory surface hopping approach, which uses machine learning to speed up the most time-consuming steps, has been adopted to investigate the exciton transfer in light-harvesting systems. The present … neural networks achieve high accuracy in predicting both Coulomb couplings and excitation energies. The latter are predicted taking into account the environment of the pigments. Direct simulation of exciton dynamics through light-harvesting complexes on significant time scales is usually challenging due to the coupled motion of nuclear and electronic degrees of freedom in these rather large systems containing several relatively large pigments. In the present approach, however, we are able to evaluate a statistically significant number of non-adiabatic molecular dynamics trajectories with respect to exciton delocalization and exciton paths. The formalism is applied to the Fenna–Matthews–Olson complex of green sulfur bacteria, which transfers energy from the light-harvesting chlorosome to the reaction center with astonishing efficiency. The system has been studied experimentally and theoretically for decades. In total, we were able to simulate non-adiabatically more than 30 ns, sampling also the relevant space of parameters within their uncertainty. Our simulations show that the driving force supplied by the energy landscape resulting from electrostatic tuning is sufficient to funnel the energy towards site 3, from where it can be transferred to the reaction center. However, the high efficiency of transfer within a picosecond timescale can be attributed to the rather unusual properties of the BChl a molecules, resulting in very low inner and outer-sphere reorganization energies, not matched by any other organic molecule, e.g., used in organic electronics. A comparison with electron and exciton transfer in organic materials is particularly illuminating, suggesting a mechanism to explain the comparably high transfer efficiency.

Authors: Monja Sokolov, David S. Hoffmann, Philipp M. Dohmen, Mila Krämer, Sebastian Höfener, Ulrich Kleinekathöfer, Marcus Elstner

Date Published: 9th Jul 2024

Publication Type: Journal

Nonadiabatic Simulation of Exciton Dynamics in Organic Semiconductors Using Neural Network-Based Frenkel Hamiltonian and Gradients

Abstract

Not specified

Authors: Farhad Ghalami, Philipp M. Dohmen, Mila Krämer, Marcus Elstner, Weiwei Xie

Date Published: 8th Jul 2024

Publication Type: Journal

Making Epidemiological and Clinical Studies FAIR Using the Example of COVID-19

Abstract (Expand)

Abstract FAIRification of personal health data is of utmost importance to improve health research and political as well as medical decision-making, which ultimately contributes to a better health of …utes to a better health of the general population. Despite the many advances in information technology, several obstacles such as interoperability problems remain and relevant research on the health topic of interest is likely to be missed out due to time-consuming search and access processes. A recent example is the COVID-19 pandemic, where a better understanding of the virus’ transmission dynamics as well as preventive and therapeutic options would have improved public health and medical decision-making. Consequently, the NFDI4Health Task Force COVID-19 was established to foster the FAIRification of German COVID-19 studies. This paper describes the various steps that have been taken to create low barrier workflows for scientists in finding and accessing German COVID-19 research. It provides an overview on the building blocks for FAIR health research within the Task Force COVID-19 and how this initial work was subsequently expanded by the German consortium National Research Data Infrastructure for Personal Health Data (NFDI4Health) to cover a wider range of studies and research areas in epidemiological, public health and clinical research. Lessons learned from the Task Force helped to improve the respective tasks of NFDI4Health.

Authors: Iris Pigeot, Wolfgang Ahrens, Johannes Darms, Juliane Fluck, Martin Golebiewski, Horst K. Hahn, Xiaoming Hu, Timm Intemann, Elisa Kasbohm, Toralf Kirsten, Sebastian Klammt, Sophie Anne Ines Klopfenstein, Bianca Lassen-Schmidt, Manuela Peters, Ulrich Sax, Dagmar Waltemath, Carsten Oliver Schmidt

Date Published: 1st Jul 2024

Publication Type: Journal

Multiresolution molecular dynamics simulations reveal the interplay between conformational variability and functional interactions in membrane-bound cytochrome 2B4

Abstract (Expand)

Cytochrome P450 2B4 (CYP 2B4) is one of the best characterized CYPs and serves as a key model system for understanding the mechanisms of microsomal class II CYPs, which metabolize most known drugs. The …n drugs. The highly flexible nature of CYP 2B4 is apparent from crystal structures that show the active site with either a wide open or a closed heme binding cavity. Here, we investigated the conformational ensemble of the full-length CYP 2B4 in a phospholipid bilayer, using multiresolution molecular dynamics (MD) simulations. Coarse-grained MD simulations revealed two predominant orientations of CYP 2B4's globular domain with respect to the bilayer. Their refinement by atomistic resolution MD showed adaptation of the enzyme's interaction with the lipid bilayer, leading to open configurations that facilitate ligand access to the heme binding cavity. CAVER analysis of enzyme tunnels, AquaDuct analysis of water routes, and Random Acceleration Molecular Dynamics simulations of ligand dissociation support the conformation-dependent passage of molecules between the active site and the protein surroundings. Furthermore, simulation of the re-entry of the inhibitor bifonazole into the open conformation of CYP 2B4 resulted in binding at a transient hydrophobic pocket within the active site cavity that may play a role in substrate binding or allosteric regulation. Together, these results show how the open conformation of CYP 2B4 facilitates binding of substrates from and release of products to the membrane, whereas the closed conformation prolongs the residence time of substrates or inhibitors and selectively allows the passage of smaller reactants via the solvent and water channels.

Authors: Sungho Bosco Han, Jonathan Teuffel, Goutam Mukherjee, Rebecca C. Wade

Date Published: 18th Apr 2024

Publication Type: Journal

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