A Coarse-Grained MARTINI Model for Mucins
Thilakan Kanesalingam, Erik Weiand, Philippa M. Cann, Marc Masen, James P. Ewen
TL;DR
Researchers developed a new model to simulate mucins, which are important proteins in mucus, making it easier to study their structure and function.
Contribution
A new coarse-grained model for mucins was developed and validated using the MARTINI 3 framework.
Findings
The MARTINI 3 model accurately reproduces the structural properties of MUC5B observed in atomistic simulations.
The model captures the bottlebrush structure of MUC5B and the power-law scaling of radius of gyration with molecular weight.
The model enables efficient simulations of mucins and glycoproteins for applications in food science, drug delivery, and biomaterials.
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 from the MD simulations with MARTINI 3, including the radius of gyration, end-to-end distance, and…
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Taxonomy
TopicsGlycosylation and Glycoproteins Research · Advanced Drug Delivery Systems · Force Microscopy Techniques and Applications