Resulting data from the modelling workflow, see associated publication.
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Created: 16th Jul 2020 at 13:58
Last updated: 24th Jul 2020 at 15:53
Last used: 15th May 2021 at 09:43
Expertise: enzyme kinetics, enzymes, Enzymatic reactions, biochemical enzyme characterization, Biochemistry, molecular simulation, molecular modeling, Programming, Bioinformatics, Computational Biology
Tools: Gromacs, Python, Molecular Dynamics, bash, Biochemistry, Bioinformatics, Biochemistry and protein analysis, Enzyme assay, enzyme kinetics, isothermal titration calorimetry, dynamic light scattering, Spectrophotometry
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This is a collection of deep eutectic solvent (DES) experimental and simulation data that is stored in CML format and analysed using gradient boosting decision trees.
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A meta-analysis of the impact of water content and temperature on the viscosities of four deep eutectic solvents (glyceline, reline, DEAG, DEACG), their components (choline chloride, urea, glycerol, ethylene glycol), methanol, and pure water was performed. We analyzed the viscosity data by an automated workflow, using Arrhenius and Vogel–Fulcher–Tammann-Hesse models.