Implementing an Agent-Based Modeling Approach for Protein Glycosylation in the Golgi Apparatus

Abstract

Glycoproteins are involved in various significant biological processes and have critical biological functions in physiology and pathology by regulating biological activities and molecular signaling pathways. The variety of enzymes used in protein glycosylation and the wide range of diversity in the resulting glycoproteins pose a challenging task when attempting to simulate these processes in silico. This study aimed to establish and define the necessary structures to simulate the process of N-glycosylation in silico. In this article, we represent the process of glycosylation in the Golgi structure in an agent-based model with defined movement patterns and reaction rules between the associated proteins and enzymes acting as agents. The Golgi structure is converted into a grid consisting of 150 × 400 patches representing four compartments which contain a specific distribution of the fundamental enzymes contributing to the process of glycosylation. The interacting glycoproteins and membrane-bound enzymes are perceived as agents, with their own rules for movement, complex formation, biochemical reaction and dissociation. The resulting structures were saved into an XML-format, a mass spectrometry file and a GlycoWorkbench2-compatible file for visualization.