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Modeling Biochemical Networks Cheat Sheet, Cheat Sheet of Biochemistry

In this Biochemistry cheat sheet you have a general overview on the main concepts and formulas about the Modeling Biochemical Networks.

Typology: Cheat Sheet

2019/2020

Uploaded on 11/27/2020

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Modeling Biochemical Networks Cheat Sheet1
Stoichiometric Amount
The stoichiometric amount is the number of molecules of
a particular reactant or product taking part in a reaction.
e.g.
2A+ 4B 3C
Stoichiometric amount of A= 2; B= 4 and C= 3.
Stoichiometric Coefficient
The stoichiometric coefficient, c, of a species Xis 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
2A+B C
cA= 0 2 = 2
cB= 0 1 = 1
cC= 1 0 = 1
Reaction Rate
A
v
B
Units: mol per time per volume, defined as:
v=1
cX
dX
dt
Rate of Change
The rate of change of a substance Xis
dX
dt =cXv
where cXis the stoichiometric coefficient for X.
αis usually +
for products.
αis usually
for reactants.
e.g.
2A B
dA
dt =2vdB
dt =v
Mass Conservation
X
v1
v2
v3
v3
dX
dt = (v1+v2)(v3+v4)
In general:
dX
dt = Flows In Flows Out
Rate Laws
Mass-action: v=kAm1Bm2. . .
Mass-action reversible:
v=k1Am1Bm2. . . k2Pn1Qn2. . .
e.g.
A B v =k1A[k2B]
2A B v =k1A2[k2B]
2A+B C v =k1A2B[k2C]
2A+B C+D v =k1AB [k2CD]
Equilibrium Constant
Keq =Pn1Qn2. . .
Am1Bn2. . .
e.g.
A B Keq =B
A
A+B C Keq =C
AB
A+A B Keq =B
A2
Mass-Action Ratio
For a reaction such as A B, the mass-action ration, Γ
is given by:
Γ = B
A
where Aand Bare at their in vivo concentrations.
Dissequilibrium Ratio
ρ=Γ
Keq
At equilibrium, ρ= 1, if out of equilibrium then ρ < 1.
Rates of Change and Rates Laws
A BdA
dt =vdB
dt =v
A+B CdA
dt =vdB
dt =vdC
dt =v
A+A BdA
dt =2vdB
dt =v
Modified Mass-Action Rate Law
v=k1A1 + Γ
Keq
Enzyme Rate Laws
Briggs-Haldane Rate Law:
v=VmA
A+Km
0 5 10 15
0
0.2
0.4
0.6
0.8
1Vm
Km
Substrate
Rate, v
Reversible Enzymatic Rate Law
v=Vm
Km1
AB/Keq
1 + A/Km1+B/Km2
Sigmoid Responses
v=VmAh
K+AhActivation
v=Vm
K+AhRepression
1Version 0.5
pf2

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Modeling Biochemical Networks Cheat Sheet

Stoichiometric Amount

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.

Stoichiometric Coefficient

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

Reaction Rate

A

v −→ B Units: mol per time per volume, defined as:

v =

cX

dX dt

Rate of Change

The rate of change of a substance X is dX dt = cX v

where cX is the stoichiometric coefficient for X.

α is usually ©+ for products.

α is usually ©− for reactants.

e.g.

2 A −→ B

dA dt = − 2 v dB dt = v

Mass Conservation

X

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

Rate Laws

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]

Equilibrium Constant

Keq = P n^1 Qn^2... Am^1 Bn^2... e.g.

A −→ B Keq =

B

A

A + B −→ C Keq =

C

AB

A + A −→ B Keq =

B

A^2

Mass-Action Ratio

For a reaction such as A −→ B, the mass-action ration, Γ is given by:

Γ =

B

A

where A and B are at their in vivo concentrations.

Dissequilibrium Ratio

ρ =

Keq At equilibrium, ρ = 1, if out of equilibrium then ρ < 1.

Rates of Change and Rates Laws

A −→ B

dA dt = −v dB dt = v

A + B −→ C

dA dt = −v dB dt = −v dC dt = v

A + A −→ B

dA dt = − 2 v dB dt = v

Modified Mass-Action Rate Law

v = k 1 A

Keq

Enzyme Rate Laws

Briggs-Haldane Rate Law:

v = VmA A + Km

1 Vm

Km Substrate

Rate,

v

Reversible Enzymatic Rate Law

v = Vm Km 1

A − B/Keq 1 + A/Km 1 + B/Km 2

Sigmoid Responses

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/