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@article{Kanesalingam:2025:10.1021/acs.jctc.5c01655,
author = {Kanesalingam, T and Weiand, E and Cann, PM and Masen, M and Ewen, JP},
doi = {10.1021/acs.jctc.5c01655},
journal = {Journal of Chemical Theory and Computation},
title = {A coarse-grained MARTINI model for mucins},
url = {http://dx.doi.org/10.1021/acs.jctc.5c01655},
year = {2025}
}
TY - JOUR
AB - 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 solvent accessible surface area, agree well with the atomistic simulations. Our MARTINI 3 parameters reproduce the bottlebrush structure of MUC5B observed in atomistic MD simulations and previous experiments. The power-law scaling of the radius of gyration with molecular weight is within the range observed in previous experiments of mucins. Accordingly, the MARTINI 3 parameters developed and validated in this study will facilitate accurate and efficient MD simulations of mucins and other glycoproteins for a variety of application areas including food science, drug delivery, and biomaterials.
AU - Kanesalingam,T
AU - Weiand,E
AU - Cann,PM
AU - Masen,M
AU - Ewen,JP
DO - 10.1021/acs.jctc.5c01655
PY - 2025///
SN - 1549-9618
TI - A coarse-grained MARTINI model for mucins
T2 - Journal of Chemical Theory and Computation
UR - http://dx.doi.org/10.1021/acs.jctc.5c01655
UR - https://doi.org/10.1021/acs.jctc.5c01655
ER -