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In this Biochemistry cheat sheet you have a general overview on the main concepts and formulas about the Modeling Biochemical Networks.
Typology: Cheat Sheet
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The stoichiometric amount is the number of molecules of a particular reactant or product taking part in a reaction.
e.g.
2 A + 4B −→ 3 C
Stoichiometric amount of A = 2; B = 4 and C = 3.
The stoichiometric coefficient, c, of a species X is the difference between the stoichiometric amount of species on the product side minus the stoichiometric amount of the same species on the reactant side.
e.g.
A −→ B
cA = 0 − 1 = − 1 cB = 1 − 0 = 1
2 A + B −→ C
cA = 0 − 2 = − 2 cB = 0 − 1 = − 1
cC = 1 − 0 = 1
v −→ B Units: mol per time per volume, defined as:
v =
cX
dX dt
The rate of change of a substance X is dX dt = cX v
where cX is the stoichiometric coefficient for X.
e.g.
2 A −→ B
dA dt = − 2 v dB dt = v
v 1
v 2
v 3
v 3 dX dt = (v 1 + v 2 ) − (v 3 + v 4 ) In general: dX dt = Flows In − Flows Out
Mass-action: v = kAm^1 Bm^2... Mass-action reversible: v = k 1 Am^1 Bm^2... − k 2 P n^1 Qn^2... e.g. A −→ B v = k 1 A [−k 2 B] 2 A −→ B v = k 1 A^2 [−k 2 B] 2 A + B −→ C v = k 1 A^2 B [−k 2 C] 2 A + B −→ C + D v = k 1 AB [−k 2 CD]
Keq = P n^1 Qn^2... Am^1 Bn^2... e.g.
A −→ B Keq =
A + B −→ C Keq =
A + A −→ B Keq =
For a reaction such as A −→ B, the mass-action ration, Γ is given by:
Γ =
where A and B are at their in vivo concentrations.
ρ =
Keq At equilibrium, ρ = 1, if out of equilibrium then ρ < 1.
dA dt = −v dB dt = v
dA dt = −v dB dt = −v dC dt = v
dA dt = − 2 v dB dt = v
v = k 1 A
Keq
Briggs-Haldane Rate Law:
v = VmA A + Km
1 Vm
Km Substrate
Rate,
v
v = Vm Km 1
A − B/Keq 1 + A/Km 1 + B/Km 2
v = VmAh K + Ah^ Activation
v = Vm K + Ah^
Repression (^1) Version 0.
Simple Model
A v 1 −→ B v 2 −→ C
The system of differential equation for this linear chain of reactions is given by:
dA dt = −v 1 dB dt = v 1 − v 2 dC dt = v 2
Assuming simple irreversible mass-action kinetics the model can be rewritten as:
dA dt = −k 1 A
dB dt = k 1 A − k 2 B
dC dt = k 2 B
If we assign a value of 0.1 to both rate constants and an initial concentration of 10 units to A then a simulation of this system will yield:
Note how all the mass of the system drains from A to C so that at the end of the simulation there is no A left.
Boundary Species Species that do not change in time are called fixed species or boundary species. Often these species are where mass enters and leaves the system. For example is model where Glucose is used, we may consider the concentration of Glucose to be fixed over the duration of the study.
A −→ B −→ C
Note how the concentration of B now approaches steady state.
Steady State When all species levels are unchanging, solution to: dX dt
Resources http://libroadrunner.org/ http://antimony.sourceforge.net/ http://tellurium.analogmachine.org/