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Add Michaelis Menten kinetic documentation
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jbreue16 committed Aug 21, 2024
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1 change: 1 addition & 0 deletions doc/interface/reaction/index.rst
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Expand Up @@ -7,6 +7,7 @@ Reaction models
:maxdepth: 2

mass_action_law
michaelis_menten_kinetics

Externally dependent reaction models
------------------------------------
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41 changes: 41 additions & 0 deletions doc/interface/reaction/michaelis_menten_kinetics.rst
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.. _michaelis_menten_kinetics_config:

Michaelis Menten kinetics
~~~~~~~~~~~~~~~~~~~~~~~~~

**Group /input/model/unit_XXX/reaction - REACTION_MODEL = MICHAELIS_MENTEN**

``MM_STOICHIOMETRY_BULK``

Stochiometric matrix :math:`S`.
The substrate component :math:`c_S` is identified by the index of the first negative entry in the stoichiometry of the corresponding reaction.
Input as reaction index major.

================ ============================= ========================================================
**Type:** double **Range:** :math:`\mathbb{R}` **Length:** :math:`\texttt{NREACT} \cdot \texttt{NCOMP}`
================ ============================= ========================================================

``MM_VMAX``

Limiting rate :math:`\mu_{\mathrm{max},j}` at saturation.

================ ============================= ===================================
**Type:** double **Range:** :math:`\mathbb{R}` **Length:** :math:`\texttt{NREACT}`
================ ============================= ===================================

``MM_KMM``

Michaelis constant :math:`k_{\mathrm{MM},j}`.

================ ============================= ===================================
**Type:** double **Range:** :math:`\mathbb{R}` **Length:** :math:`\texttt{NREACT}`
================ ============================= ===================================

``MM_KI``

Inhibition constant :math:`k_{\mathrm{I},j,i}` w.r.t component :math:`i` and reaction :math:`j`. If :math:`k_{\mathrm{I},j,i} <= 0`, the component does not inhibit the reaction.
Input as reaction index major.

================ ============================= ========================================================
**Type:** double **Range:** :math:`\mathbb{R}` **Length:** :math:`\texttt{NREACT} \cdot \texttt{NCOMP}`
================ ============================= ========================================================
1 change: 1 addition & 0 deletions doc/modelling/reaction/index.rst
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Expand Up @@ -9,6 +9,7 @@ reaction mechanism.
CADET features one reaction type:

- :ref:`mass_action_law_model` (most commonly used)
- :ref:`michaelis_menten_kinetics_model`


.. _dependence-on-external-function_react:
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40 changes: 40 additions & 0 deletions doc/modelling/reaction/michaelis_menten_kinetics.rst
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.. _michaelis_menten_kinetics_model:

Michaelis Menten kinetics
-------------------------

Implements liquid phase Michaelis-Menten reaction kinetics of the form

.. math::
\begin{aligned}
f_\text{react} = S \mathbf{\nu},
\end{aligned}
where :math:`S` is the stoichiometric matrix and the fluxes are given by

.. math::
\begin{aligned}
\nu_j = \frac{\mu_{\mathrm{max},j} \, c_S}{k_{\mathrm{MM},j} + c_S},
\end{aligned}
where

- :math:`j` is the reaction index,
- :math:`c_S` is the substrate component,
- :math:`\mu_{\mathrm{max},j}`, is the limiting rate approached by the system at saturation,
- :math:`k_{\mathrm{MM},j}` is the Michaelis constant, which is defined as the concentration of substrate at which the reaction rate is half ov :math:`\mu_{\mathrm{max},j}`.


In addition, the reaction might be inhibited by other components.
In this case, the flux has the form

.. math::
\begin{aligned}
\nu_j = \frac{\mu_{\mathrm{max},j} \, c_S}{k_{\mathrm{MM},j} + c_S} \prod_i \frac{k_{\mathrm{I},j,i}}{k_{\mathrm{I},j,i} + c_{\mathrm{I},i}}.
\end{aligned}
Here, :math:`k_{\mathrm{I},j,i}` is the inhibition constant w.r.t component :math:`i` and reaction :math:`j`.
If :math:`k_{\mathrm{I},j,i} <= 0`, component :math:`i` does not inhibit the reaction.

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