Data files

ITC binding experiment for the binding of NADP+ to Gre2p in KPi buffer (100 mM, pH 7.5) at 25 °C. *.apj file

ITC binding experiment for the binding of NADP+ to Gre2p in PBS buffer (1x, pH 7.5) at 25 °C. Note that for successfull fitting, the stoichiometry of binding had to be fixed at 0.85, in agreement with data from the other binding experiments. *.apj file

ITC binding experiment for the binding of NADPH to Gre2p in HEPES buffer (100 mM, pH 7.5) at 25 °C. *.csv file.

ITC binding experiment for the binding of NADPH to Gre2p in PBS buffer (1x, pH 7.5) at 25 °C. *.csv file.

ITC binding experiment for the binding of NADP+ to Gre2p in KPi buffer (100 mM, pH 7.5) at 25 °C. *.csv file.

ITC binding experiment for the binding of NADP+ to Gre2p in PBS buffer (1x, pH 7.5) at 25 °C. Note that for successfull fitting, the stoichiometry of binding had to be fixed at 0.85, in agreement with data from the other binding experiments. *.csv file.

ITC binding experiment for the binding of NADPH to Gre2p in KPi buffer (100 mM, pH 7.5) at 25 °C. *.apj file

ITC binding experiment for the binding of NADPH to Gre2p in PBS buffer (1x, pH 7.5) at 25 °C. *.apj file

ITC binding experiment for the binding of NADPH to Gre2p in KPi buffer (100 mM, pH 7.5) at 25 °C. *.csv file.

Activity (initial rates) of Gre2p were measured followng NADPH absorbance at different substrate [NDK] concentrations. Initial rates are calculated (mM/s) and plotted as a function of [NDK] to allow fitting with a enzyme kinetic model, e.g. Michaelis Menten. These are the raw data obtained directly from the Synergy UV-Vis Spectrophotometer.

Activity (initial rates) of Gre2p were measured followng NADPH absorbance at different substrate [hexane-2,5-dione] concentrations. Initial rates are calculated (mM/s) and plotted as a function of [hexane-2,5-dione] to allow fitting with a enzyme kinetic model, e.g. Michaelis Menten. This is a file that can be opened with the Origin Software for analysis and contains data copied in manually from the xlsx.

Activity (initial rates) of Gre2p were measured followng NADPH absorbance at different substrate [hexane-2,5-dione] concentrations. Initial rates are calculated (mM/s) and plotted as a function of [hexane-2,5-dione] to allow fitting with a enzyme kinetic model, e.g. Michaelis Menten. These are the raw data obtained directly from the Synergy UV-Vis Spectrophotometer.

Specific activity of Gre2p was measured after different treatments (none, on ice, at room temperature, in the ITC, stirred, shaken). These data are used to perform a Selwyn Test to determine if enzyme inactivation or slow-onset inhibition occurs. This is a file that can be opened with the Origin Software for analysis and contains data copied in manually from the xlsx.

Specific activity of Gre2p was measured after different treatments (none, on ice, at room temperature, in the ITC, stirred, shaken). These data are used to perform a Selwyn Test to determine if enzyme inactivation or slow-onset inhibition occurs. These are the raw data obtained directly from the Synergy UV-Vis Spectrophotometer.

Specific activity of Gre2p was measured after incubation with different Tween-20 concentrations (none, 0.01, 0.1, 1.0%). These data are also used to perform a Selwyn Test to determine if enzyme inactivation or slow-onset inhibition occurs. This is a file that can be opened with the Origin Software for analysis and contains data copied in manually from the xlsx.

Specific activity of Gre2p was measured after incubation with different Tween-20 concentrations (none, 0.01, 0.1, 1.0%). These data are also used to perform a Selwyn Test to determine if enzyme inactivation or slow-onset inhibition occurs. These are the raw data obtained directly from the Synergy UV-Vis Spectrophotometer.

Activity (initial rates) of Gre2p were measured followng NADPH absorbance at different substrate [NDK] concentrations. Initial rates are calculated (mM/s) and plotted as a function of [NDK] to allow fitting with a enzyme kinetic model, e.g. Michaelis Menten. This is a file that can be opened with the Origin Software for analysis and contains data copied in manually from the xlsx.

Python script wrapping up (executing) all the steps of the workflow the user enters in it. Together with "names.py" this script requires input files to be located in a folder called "input" in the same directory.

Input data (viscosities, in .csv format) for the modelling workflow, collected from literature, see associated publication for details.

Resulting data from the modelling workflow, see associated publication.

The modelling workflow used on the input data, which leads to the results, see associated publication.

Python script allowing the user to define the names of the input files to be used. Together with "wrapper.py" this script requires input files to be located in a folder called "input" in the same directory.

A collection of python scripts used to generate CML from csv (CSV_to_CML.py), apply machine learning (Gradient Boosting using decision trees, prediction_viscosity.py), model based on eq 6 in the associated publication, and to plot the generated data (plot*.py).

Contains CML dictionaries created to store deep eutectic solvent data with CML.

Contains CML created for experimental, simulation and predicted data. Predictions were made based on experimental data using a gradient boosting decision tree.

Contains exp.csv, a collection of experimental data of CholineChloride:Glycerol:Water mixtures. Contains sim.csv, a collection of molecular dynamics simulation data of CholineChloride:Glycerol:Water mixtures. Contains Modelling_exp_Figure3.csv, a collection of modelled Eeta (energy activation of viscous flow), lnEta0 (viscosity at infinite temperature) values of CholineChloride:Glycerol:Water mixtures, based on experimental data, see the associated publication for details. Contains ...

CML dictionary for compchem conventions allowing representation of thermophysical properties of deep eutectic solvents (DES) with CML. Examples of thermophysical properties are: density, viscosity, conductivity and water activity

CML unit dictionary for mili pascal * second and microSiemens per cm

Follow the instructions in this file to get the necessary software packages to run the Simulation Foundry Version 1.5.