A Coarse-Grained MARTINI Model for Mucins.

ABSTRACT: Highly glycosylated proteins known as mucins are the principal components of mucus, the gel-like secretion that protects and lubricates many tissues in the human body. Molecular dynamics (MD) simulations are a useful tool to investigate the nanoscale structure and function of proteins; however, the high molecular weight of mucins makes them a challenging target for atomistic MD simulations. To enable long-time MD simulations of large mucins, we develop and validate new coarse-grained force field parameters within the MARTINI 3 framework for the glycosylated domains of salivary mucin, MUC5B. We use atomistic MD simulations of segments of the protein backbone connected to O-glycans with the CHARMM36m force field to parameterize the bonded parameters. The structural properties of MUC5B

SUBMITTER: Kanesalingam T 

PROVIDER: S-EPMC12805576 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature