FAIR research data management: Thermophysical properties and enzyme kinetics in deep eutectic solvents

Deep eutectic solvents (DESs) are promising green solvents for enzyme-catalyzed reactions, because they are safe, less hazardous, biodegradable, inexpensive, and commercially available. Most importantly, aqueous DES mixtures are highly designable because there are many parameters for adjusting their thermophysical properties in order to meet the needs of a biocatalytic process. The viscosity of the solvent and the activity and selectivity of the enzyme are mediated by (i) the choice of the components (salt and of one or more hydrogen donors), (ii) their molar ratio, (iii) the water content, and the (iv) temperature. In addition, high substrate and product concentrations will influence the thermophysical properties of the solvent system. The reaction medium is expected to have a significant effect on the kinetics and thermodynamics of the enzyme-catalyzed reaction. In this project, an infrastructure will be developed to integrate data on thermophysical properties of the reaction medium, which are generated by simulation or by experiment, with experimental data on enzyme-catalyzed reactions. The research data management infrastructure is based on standardized data exchange formats (ThermoML, EnzymeML) and integrates tools for data acquisition, data analysis, and data publication, thus enabling a seamless flow and exchange of data between experiment, data analysis, modeling, and publication. The RDM infrastructure integrates data generated by the partners of our FOR5730 partners, enables data analysis across FOR 5730, provides concepts for the design of biocatalytic processes, guarantees a FAIR publication of data, and enhances reproducibility.

Publications

  1. Spera, M.B.M., Darouich, S., Pleiss, J., Hansen, N.: Influence of water content on thermophysical properties of aqueous glyceline solutions predicted by molecular dynamics simulations. Fluid Phase Equilibria. 592, 114324 (2025). https://doi.org/10.1016/j.fluid.2024.114324.

Members

This image shows Sascha Gabriel

Sascha Gabriel

 

Bioinformatics

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