Modelowanie reakcji enzymatycznej depolimeryzacji metod¹ Monte Carlo
Modelling of enzymatic depolymerisation reactions using Monte Carlo method

Piotr M. Wojciechowski

 Abstract

Enzymatic processes of polymer decomposition can be very accurately modelled using both stochastic methods and deterministic methods. The main aim of this paper is to analyse various aspects of the use of both methods. The problem of expressing the concentration of each set of substrates and products as an explicit function of time, in the case of the multisubstrate system, is considered through an example of amylolytic starch hydrolysis.

The second part of this paper presents the basic concept and outline of the Monte Carlo method adopted to describe processes of enzymatic polymer degradation has been shown. The presented iteration model is probably the simplest algorithm which allows to describe both multienzymatic and multisubstate reactions giving concentration evolution of all participants in the investigated system. Action of various kinds of inhibition, enzyme inactivation, reverse reaction, single and multiple chain reactions can be accurately simulated. This method can be applied to obtain a product with desired properties. In addition, the model can be used to predict hydrolysis patterns of starch by different amylases, too.

To check the validity of the model against the experimental data the process of starch hydrolysis by mixture of three amylolytic enzymes has been simulated and the results presented. Agreement between simulated and experimental data through the course of the reaction was excellent in all the reaction stages.