Non-covalent interactions modulate the structure, dynamics and ultimately function of biomolecules. Molecular dynamics (MD) simulations of biomolecules contain an abundance of information about these interactions, including how specific interactions or interaction networks regulate the structure and therefore the function of a given biomolecule. A deeper insight into the specific interactions and interaction networks responsible for any given conformational change would be highly valuable to the scientific community. This is true from both a basic research perspective to better understand a biological mechanism of action, and in the context of rational or semi-rational structure-based design where specific interactions could be targeted to drive a desired conformational change.