Figure 5.

A schematic representation of useful computational methods to study protein–glycan interactions. a) Workflow including different key steps needed to analyse protein–glycan interactions: 1. Building/choosing the appropriate glycan/protein 3D structure; 2. Modelling protein–glycan complex; 3. Running and analysing MD simulations; 4. Processing and visualising the results. b) Summary of the presented tools for building structural model and/or generating topology files of glycan/protein structures.