Because enzyme activity depends very much on the reaction conditions, it is crucial to report all these metadata (see for example the STRENDA Guidelines:https://www.beilstein-strenda-db.org/strenda/public/guidelines.xhtml).
Another challenge in experiments to determine enzyme reaction parameters is the choice of suitable substrate concentrations to enable optimal kinetic fits and the informed choice of a kinetic model.
A Jupyter notebook is given to assist in the choice of substrate concentrations for initial rate experiments and show the impact of noise in the raw data on the linear fit of the initial rates.
To be able to fully judge the quality of experimental reaction parameters, more information is needed on the modelling process:
- the linear fits of the raw data used to calculate the initial reaction rates
- the fits of the initial reaction rates with the Michaelis-Menten
A Jupyter notebook to automatically provide these data is given. This notebook works with data from https://fairdomhub.org/investigations/464, which is included here again.
SEEK ID: https://fairdomhub.org/investigations/483
Projects: Towards Reproducible Enzyme Modeling
Investigation position:
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Created: 8th Oct 2021 at 13:35
Last updated: 12th Oct 2021 at 06:54
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Projects: Simulation Foundries, CML for thermophysical properties of mixtures, Test Project (dummy), Towards Reproducible Enzyme Modeling
Institutions: University of Stuttgart, Karlsruhe Institute of Technology (KIT)
https://orcid.org/0000-0001-9119-1778Expertise: 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
Polyglot European Scientist. I thrive working in interdisciplinary environments combining the study of enzyme reactions and mechanisms with bioinformatics, molecular modelling, automated data analysis and data stewardship.
Work of the Gygli group...
Projects: Test Project (dummy), Towards Reproducible Enzyme Modeling
Web page: Not specified
Investigation 1: An experimental workflow to provide detailed information of the molecular mechanisms of enzymes is described. This workflow will help in the application of enzymes in technical processes by providing crucial parameters needed to plan, model and implement biocatalytic processes more efficiently. These parameters are homogeneity of the enzyme sample (HES), kinetic and thermodynamic parameters of enzyme kinetics and binding of reactants to enzymes. The techniques used to measure ...
Organisms: Not specified
This study briefly shows how a Progress Curve (Time-Course) Analysis can look like.
Submitter: Gudrun Gygli
Investigation: On the reproducibility of enzyme reactions and ...
Assays: Use a Jupyter Notebook to understand how a progress curve experiment can...
Snapshots: No snapshots
This study briefly shows how a Selwyn test can be performed.
Submitter: Gudrun Gygli
Investigation: On the reproducibility of enzyme reactions and ...
Assays: Use a Jupyter Notebook to understand how the Selwyn test works
Snapshots: No snapshots
TBD
Submitter: Gudrun Gygli
Investigation: On the reproducibility of enzyme reactions and ...
Assays: Use a Jupyter Notebook to model Michaelis-Menten Kinetics on experimenta...
Snapshots: No snapshots
This study explores how to design an initial rate experiment. It starts with a "zero-round" experiment, which is used to design a "first-round" experiment, which then leads to the design of a "gold-round" experiment.
Submitter: Gudrun Gygli
Investigation: On the reproducibility of enzyme reactions and ...
Assays: Use a Jupyter Notebook to design an initital rate experiment
Snapshots: No snapshots
This Jupyter Notebook assists you in the design of initial rate experiments.
For help on installing the classical Jupyter Notebook, see here: https://jupyter.org/install
For documentation about Juypter Notebooks, see here: https://jupyter-notebook.readthedocs.io/en/stable/
There are multiple tutorials online that help you to learn how to use a Jupyter notebook.
The notebook is provided as an .ipynb and as a .pdf file.
The plots the script generates with the default values are also given as .png ...
Submitter: Gudrun Gygli
Biological problem addressed: Model Analysis Type
Investigation: On the reproducibility of enzyme reactions and ...
Organisms: No organisms
Models: No Models
SOPs: Design an initial rate experiment, Design an initial rate experiment (pdf)
Data files: A simulated bad first-round experiment, A simulated gold-round experiment, A simulated good first-round experiment, A simulated zero-round experiment
Snapshots: No snapshots
This Jupyter Notebook assists you in the analysis of initial rate experiments.
For help on installing the classical Jupyter Notebook, see here: https://jupyter.org/install
For documentation about Juypter Notebooks, see here: https://jupyter-notebook.readthedocs.io/en/stable/
There are multiple tutorials online that help you to learn how to use a Jupyter notebook.
The notebook is provided as an .ipynb and as a .pdf file. The plots the script generates with the default input data are also given as ...
Submitter: Gudrun Gygli
Biological problem addressed: Model Analysis Type
Investigation: On the reproducibility of enzyme reactions and ...
Organisms: No organisms
Models: No Models
SOPs: Linear Fits and Michaelis Menten plot, Linear Fits and Michaelis Menten plot (pdf)
Data files: No Data files
Snapshots: No snapshots
This Jupyter Notebook assists you in understanding how a Selwyn Test works.
For help on installing the classical Jupyter Notebook, see here: https://jupyter.org/install
For documentation about Juypter Notebooks, see here: https://jupyter-notebook.readthedocs.io/en/stable/
There are multiple tutorials online that help you to learn how to use a Jupyter notebook.
The notebook is provided as an .ipynb and as a .pdf file.
The plots the script generates with the default values are also given as .png ...
Submitter: Gudrun Gygli
Biological problem addressed: Model Analysis Type
Investigation: On the reproducibility of enzyme reactions and ...
Study: Selwyn Test
Organisms: No organisms
Models: No Models
SOPs: Selwyn Test Simulated Example, Selwyn Test Simulated Example (pdf)
Data files: No Data files
Snapshots: No snapshots
This Jupyter Notebook assists you in understanding how a progress curve experiment can look like.
For help on installing the classical Jupyter Notebook, see here: https://jupyter.org/install
For documentation about Juypter Notebooks, see here: https://jupyter-notebook.readthedocs.io/en/stable/
There are multiple tutorials online that help you to learn how to use a Jupyter notebook.
The notebook is provided as an .ipynb and as a .pdf file.
The plots the script generates with the default values are ...
Submitter: Gudrun Gygli
Biological problem addressed: Model Analysis Type
Investigation: On the reproducibility of enzyme reactions and ...
Study: Progress Curve Analysis
Organisms: No organisms
Models: No Models
SOPs: Progress Curve Experiment Simulated Example, Progress Curve Experiment Simulated Example (pdf)
Data files: No Data files
Snapshots: No snapshots
Badly chosen substrate concentrations for an intital rate experiment give data that makes it difficult to fit with a kinetic model and judge the quality of the fit.
Creator: Gudrun Gygli
Submitter: Gudrun Gygli
Investigations: On the reproducibility of enzyme reactions and ...
Studies: Design an Initial Rate Experiment
Well chosen substrate concentrations for an intital rate experiment give data that makes it easy to fit with a kinetic model and judge the quality of the fit and use it as a basis for the final gold-round experiment.
Creator: Gudrun Gygli
Submitter: Gudrun Gygli
Investigations: On the reproducibility of enzyme reactions and ...
Studies: Design an Initial Rate Experiment
Very well chosen substrate concentrations for an intital rate experiment give data that makes it very easy to fit with a kinetic model and judge the quality of the fit.
Creator: Gudrun Gygli
Submitter: Gudrun Gygli
Investigations: On the reproducibility of enzyme reactions and ...
Studies: Design an Initial Rate Experiment
An initial choice of 5 widely spaced substrates enables a first, rough estimate of Km to inform the design of first-round experiments.
Creator: Gudrun Gygli
Submitter: Gudrun Gygli
Investigations: On the reproducibility of enzyme reactions and ...
Studies: Design an Initial Rate Experiment
This is the Jupyter Notebook to allow editing and working with the code. It is a simple example of how a Selwyn test can look like if it is passed (1.) or failed (2.).
Creator: Gudrun Gygli
Submitter: Gudrun Gygli
Investigations: On the reproducibility of enzyme reactions and ...
Studies: Selwyn Test
This is the pdf of the Jupyter Notebook to allow looking at the notebook without installing anything. It is a simple example of how a Selwyn test can look like if it is passed (1.) or failed (2.).
Creator: Gudrun Gygli
Submitter: Gudrun Gygli
Investigations: On the reproducibility of enzyme reactions and ...
Studies: Selwyn Test
This is the Jupyter Notebook to allow editing and working with the code. It is a simple example of how a progress curve experiment can look like.
Creator: Gudrun Gygli
Submitter: Gudrun Gygli
Investigations: On the reproducibility of enzyme reactions and ...
Studies: Progress Curve Analysis
This is the pdf of the Jupyter Notebook to allow looking at the notebook without installing anything. It is a simple example of how a progress curve experiment can look like.
Creator: Gudrun Gygli
Submitter: Gudrun Gygli
Investigations: On the reproducibility of enzyme reactions and ...
Studies: Progress Curve Analysis
This is the pdf of the Jupyter Notebook to allow looking at the notebook without installing anything.
NOTE THAT this pdf may be mangled when viewed on FAIRDOMHub, but should look fine when downloaded.
Creator: Gudrun Gygli
Submitter: Gudrun Gygli
Investigations: On the reproducibility of enzyme reactions and ...
Studies: Analyse an Initial Rate Experiment
This is a zip file containing all the files and folders needed to analyse raw data, fit initial rates and create a "Michaelis-Menten plot". Instructions on usage are added in the notebook.
Creator: Gudrun Gygli
Submitter: Gudrun Gygli
Investigations: On the reproducibility of enzyme reactions and ...
Studies: Analyse an Initial Rate Experiment
This is the Jupyter Notebook to allow editing and working with the code.
Design an initial rate experiment in four steps
This script aims to help you design high-quality initial rate experiments. It uses the Michaelis-Menten equation to simulate data for an enzyme with unknown enzyme reaction parameters. Four steps are needed:
- Estimate the enzyme reaction parameters
Input: estimates of Km and vmax
and indicate the enzyme concentration concentration you are planning to use. If you have no ...
Creator: Gudrun Gygli
Submitter: Gudrun Gygli
Investigations: On the reproducibility of enzyme reactions and ...
Studies: Design an Initial Rate Experiment
This is the pdf of the Jupyter Notebook to allow looking at the notebook without installing anything.
Design an initial rate experiment in four steps
This script aims to help you design high-quality initial rate experiments. It uses the Michaelis-Menten equation to simulate data for an enzyme with unknown enzyme reaction parameters. Four steps are needed: 1. Estimate the enzyme reaction parameters
Input: estimates of Km and vmax
and indicate the enzyme concentration concentration you are planning ...
Creator: Gudrun Gygli
Submitter: Gudrun Gygli
Investigations: On the reproducibility of enzyme reactions and ...
Studies: Design an Initial Rate Experiment