Analysis of starch digestograms using Monte Carlo simulations. (1st September 2022) - Vernon-Carter, E.J.
Abstract: Monte Carlo dynamics were used to simulate the enzymatic starch digestion. Enzyme and starch molecules were distributed on a periodic grid and allowed to stochastically interact according to the kinetics scheme S + E → P + E . Digestion of gelatinized dispersions was simulated by assuming limited mobility of starch and complete mobility of enzymes and products. The results showed that the starch conversion kinetics follows the exponential model X ( t ) = X ∞ (1 − exp (− k H t )). On the other hand, the simulation of native granular starch digestion considered non-mobile aggregates of starch molecules hydrolyzed to products by mobile enzyme molecules. The results showed the presence of bi-phasic digestion patterns, which were linked to the transition from a regular to an irregular (fractal-like) granule morphology as a consequence of the erosion of the granule surface by the enzyme action. The simulation results were contrasted qualitatively with experimental results for gelatinized and granular starch digestion. Graphical abstract: Unlabelled Image