TY - JOUR A1 - Spahn, Viola A1 - Del Vecchio, Giovanna A1 - Labuz, Dominika A1 - Rodriguez-Gaztelumendi, Antonio A1 - Massaly, N. A1 - Temp, Julia A1 - Durmaz, Vedat A1 - Sabri, P. A1 - Reidelbach, Marco A1 - Machelska, Halina A1 - Weber, Marcus A1 - Stein, Christoph T1 - A nontoxic pain killer designed by modeling of pathological receptor conformations JF - Science Y1 - 2017 U6 - https://doi.org/10.1126/science.aai8636 VL - 355 IS - 6328 SP - 966 EP - 969 ER - TY - JOUR A1 - Diederichs, Katja A1 - Krause, Celia A1 - Lemaire, Marina A1 - Reidelbach, Marco A1 - Windeck, Jürgen T1 - A Vision for Data Management Plans in the NFDI JF - ZENODO N2 - At present, data management plans (DMPs) are still often perceived as mere documents for funding agencies providing clarity on how research data will be handled during a funded project, but are not usually actively involved in the processes. However, they contain a great deal of information that can be shared automatically to facilitate active research data management (RDM) by providing metadata to research infrastructures and supporting communication between all involved stakeholders. This position paper brings together a number of ideas developed and collected during interdisciplinary workshops of the Data Management Planning Working Group (infra-dmp), which is part of the section Common Infrastructures of the National Research Data Infrastructure (NFDI) in Germany. We present our vision of a possible future role of DMPs, templates, and tools in the upcoming NFDI service architecture. Y1 - 2024 U6 - https://doi.org/10.5281/zenodo.10570653 ER - TY - JOUR A1 - Schembera, Björn A1 - Wübbeling, Frank A1 - Koprucki, Thomas A1 - Biedinger, Christine A1 - Reidelbach, Marco A1 - Schmidt, Burkhard A1 - Göddeke, Dominik A1 - Fiedler, Jochen T1 - Building Ontologies and Knowledge Graphs for Mathematics and its Applications JF - Proceedings of the Conference on Research Data Infrastructure N2 - Ontologies and knowledge graphs for mathematical algorithms and models are presented, that have been developed by the Mathematical Research Data Initiative. This enables FAIR data handling in mathematics and the applied disciplines. Moreover, challenges of harmonization during the ontology development are discussed. Y1 - 2023 U6 - https://doi.org/10.52825/cordi.v1i.255 SN - 2941-296X VL - 1 PB - TIB Open Publishing ER - TY - JOUR A1 - Benner, Peter A1 - Burger, Michael A1 - Göddeke, Dominik A1 - Görgen, Christiane A1 - Himpe, Christian A1 - Heiland, Jan A1 - Koprucki, Thomas A1 - Ohlberger, Mario A1 - Rave, Stephan A1 - Reidelbach, Marco A1 - Saak, Jens A1 - Schöbel, Anita A1 - Tabelow, Karsten A1 - Weber, Marcus T1 - Die mathematische Forschungsdateninitiative in der NFDI: MaRDI (Mathematical Research Data Initiative) JF - GAMM Rundbrief Y1 - 2022 IS - 1 SP - 40 EP - 43 ER - TY - JOUR A1 - Schembera, Björn A1 - Wübbeling, Frank A1 - Shehu, Aurela A1 - Biedinger, Christine A1 - Fiedler, Jochen A1 - Reidelbach, Marco A1 - Schmidt, Burkhard A1 - Ferrer, Eloi A1 - Koprucki, Thomas T1 - FAIR Representation of Mathematical Research Data: MathModDB and MathAlgoDB as Knowledge Graphs for Mathematical Models and Numerical Algorithms JF - 2nd Conference on Research Data Infrastructure (CoRDI) Y1 - 2025 U6 - https://doi.org/10.5281/zenodo.16735911 ER - TY - JOUR A1 - Marco, Reidelbach A1 - Marcus, Weber T1 - From Documentation to Discovery - MaRDMO and the MaRDI Ecosystem JF - 2nd Conference on Research Data Infrastructure (CoRDI) Y1 - 2025 U6 - https://doi.org/10.5281/zenodo.16735889 ER - TY - JOUR A1 - Biernacka, Katarzyna A1 - Castro, Leyla Jael A1 - Fritzsch, Bernadette A1 - Grossmann, Yves Vincent A1 - Reidelbach, Marco A1 - Struck, Alexander A1 - Lanza, Giacomo A1 - Walter, David A1 - Ulusoy, Inga T1 - From Vision to Implementation: Current Practices and Challenges of Software Management Plans in Research JF - 2nd Conference on Research Data Infrastructure (CoRDI) Y1 - 2025 U6 - https://doi.org/10.5281/zenodo.16735302 ER - TY - CHAP A1 - Igde, Sinaida A1 - Wölk, Hendrik A1 - Röblitz, Susanna A1 - Reidelbach, Marco A1 - Weber, Marcus A1 - Hartmann, Laura T1 - Identifying Multivalent Binding Kinetics of Precision Glycomacromolecules: A Kinetic Study Using kinITC T2 - Münster Symposium on Cooperative Effects 2015 - SFB 858, at Westfälische Wilhelms-Universität Münster, 2015 N2 - Multivalent sugar/protein interactions are well-known to proceed through different binding modes 1-5 which in turn can be described by their binding kinetics 3-5. This study provides additional insight into the association and dissociation reaction rates of complex multivalent sugar/protein interactions. Binding kinetics of recently introduced multivalent precision glycomacromolecules 6-8 to Concanavalin A (Con A) were studied by " kinetic Isothermal Titration Calorimetry " (kinITC) 9-11. The effect of multivalency is evaluated by comparing rate constants of glycomacromolecules obtaining the same and different valency of mannose ligands and by variation of the overall backbone properties, such as hydrophilic/ hydrophoboc. In addition, binding kinetics were studied using different conformations of Con A (homodimer vs.-tetramer) and thus a different protein valency. Our results show that precision glycomacromolecule/Con A binding proceeds non-cooperatively. Further, association and dissociation rates are mainly described by intermolecular complex formation. Together with the so-called functional valency, we can discriminate between " bound " and " unbound " states for macroscopic on-and off-rates, even for such complex glycooligomer/protein systems. By comparing e.g. a mono-to a divalent glycomacromolecule for their binding to dimeric Con A, we see a lower dissociation rate for the latter. As both bind monovalently to Con A, this is a strong indication for a statistical rebinding event. Further, there is a strong dependence of multivalent binding kinetics on the ligand density of glycomacromolecules as well as the Con A conformation and thus the overall on-and off-rates. Y1 - 2015 ER - TY - GEN A1 - Reidelbach, Marco A1 - Weber, Marcus T1 - MaRDI - The mathematical Research Data Initiative T2 - Aktionstag Forschungsdaten Y1 - 2022 U6 - https://doi.org/10.5281/zenodo.7397588 ER - TY - JOUR A1 - Reidelbach, Marco A1 - Ferrer, Eloi A1 - Weber, Marcus T1 - MaRDMO Plugin BT - Document and Retrieve Workflows Using the MaRDI Portal JF - Proceedings of the Conference on Research Data Infrastructure N2 - MaRDMO, a plugin for the Research Data Management Organiser, was developed in the Mathematical Research Data Initiative to document interdisciplinary workflows using a standardised scheme. Interdisciplinary workflows recorded this way are published directly on the MaRDI portal. In addition, central information is integrated into the MaRDI knowledge graph. Next to the documentation, MaRDMO offers the possibility to retrieve existing interdisciplinary workflows from the MaRDI Knowledge Graph to allow the reproduction of the initial work and to provide scientists with new researchimpulses. Thus, MaRDMO creates a community-driven knowledge loop that could help to overcome the replication crisis. Y1 - 2023 U6 - https://doi.org/10.52825/cordi.v1i.254 SN - 2941-296X VL - 1 PB - TIB Open Publishing ER -