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A Coarse-Grained MARTINI Model for Mucins.

Thilakan Kanesalingam1, Erik Weiand1, Philippa M Cann1

  • 1Department of Mechanical Engineering, Imperial College London, South Kensington Campus, London SW7 2AZ, U.K.

Journal of Chemical Theory and Computation
|December 31, 2025
PubMed
Summary
This summary is machine-generated.

New coarse-grained force field parameters for MARTINI 3 enable efficient molecular dynamics (MD) simulations of large mucins, like MUC5B. This advances understanding of glycoproteins in areas from food science to biomaterials.

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Area of Science:

  • Biophysics
  • Computational Biology
  • Materials Science

Background:

  • Mucins are highly glycosylated proteins crucial for mucus functions.
  • Atomistic molecular dynamics (MD) simulations are limited for large mucins due to high molecular weight.

Purpose of the Study:

  • Develop and validate coarse-grained force field parameters for MUC5B mucin within the MARTINI 3 framework.
  • Enable long-time MD simulations of large mucins and other glycoproteins.

Main Methods:

  • Parameterize MARTINI 3 using atomistic MD simulations (CHARMM36m) of MUC5B segments with O-glycans.
  • Validate parameters by comparing structural properties (radius of gyration, end-to-end distance, solvent accessible surface area) with atomistic simulations and experiments.

Main Results:

  • MARTINI 3 parameters accurately reproduce MUC5B's bottlebrush structure.
  • Simulated structural properties align well with atomistic simulations.
  • Power-law scaling of radius of gyration matches experimental mucin data.

Conclusions:

  • Validated MARTINI 3 parameters facilitate efficient and accurate MD simulations of mucins.
  • This work supports diverse applications in food science, drug delivery, and biomaterials.
  • Enables further research into glycoprotein structure-function relationships.