Molecular dynamics simulations of mucins.

Mucins are central to cellular health and their dysregulation is implicated in many diseases, including cancers. Detailing biophysical implications of mucin dysregulation could therefore be crucial to diagnostic and/or therapeutic development. Investigating relationships between mucin O-glycan sequence and structural properties is challenged by the inherent heterogeneity and flexibility of these macromolecules. Herein, we review an ecosystem of computational tools for conducting and analyzing molecular dynamics (MD) simulations of mucins. We expressely detail MD simulation procedures and showcase two published examples: the simulation of the canonical mucin MUC5B and T-cell immunoglobulin mucin domain containing proteins 3 and 4. We aim to increase accessibility of simulations to glycobiologists, and to increase awareness of mucins to computational chemists, with the goal of facilitating future mucin simulation efforts.