Chemical reaction network theory

cosmos 22nd November 2016 at 3:33pm

Continuous dynamical system (Systems of ODEs), Dynamical systems on networks.

https://crnt.osu.edu/

Based on the theory of Chemical kinetics

Mass-action dynamical system

Can write as a dynamical system

x˙=Sv\dot{\mathbf{x}} = S \cdot \mathbf{v}

where SS is the stoichiometrix matrix, and vv is the flux vector.

This assumes the Law of mass-action. Mass action kinetics does not always capture correct dynamics, because of more complicated constraints and stochastic dynamics.. In more, general models vv has a more complicated form.

Steady state

x˙=Svs=0\dot{x}=Sv_s=0. vsv_s has to be in the null space of SS.

Conservation relations

Vectors that satisfy wTx˙=wTSv=0\mathbf{w}^T \dot{\mathbf{x}} = \mathbf{w}^T \mathbf{S} \mathbf{v}=0.

ww lives in the null space of STS^T

Flux analysis (stochiochemistry)

Because the S matrices are very often fat matrices, the null space is and thus the space of stationary state fluxes is often relatively high dimensional. This is useful for design (Synthetic biology).

αv1+βv2+...0\alpha v_1 + \beta v_2 + ... \geq 0 is a constraint on the fluxes. This defines a cone (a special case of the polyhedra found in Linear programming)! Hm I can only see it being a cone if there are conditions like α0\alpha \geq 0 otherwise, it's just the intersection of the positive part of the full space and the null subspace.

Sensitivity analysis


Generalized Mass Action/S-Systems


Used in Biochemistry, and Chemistry.