Mucin aggregation from a rod-like meso-scale model

Dissipative particle dynamics, a meso-scale particle-based model, was used to study the aggregation of mucins in aqueous solutions. Concentration, strength of the mucin-water interactions, as well as the effects of size, shape, and composition of the model molecules were studied. Model proteins were...

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Bibliographic Details
Published in:Molecular physics 2015-05, Vol.113 (9-10), p.898-909
Main Authors: Moreno, Nicolas, Perilla, Jairo E., Colina, Coray M., Lísal, Martin
Format: Article
Language:English
Subjects:
Agglomeration
Aggregates
aggregation
Aqueous solutions
Beads
coarse-graining
Composition effects
DPD
Dynamic tests
Evolution
kinetics
mucin
Scale models
Strength
Terminals
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Summary:Dissipative particle dynamics, a meso-scale particle-based model, was used to study the aggregation of mucins in aqueous solutions. Concentration, strength of the mucin-water interactions, as well as the effects of size, shape, and composition of the model molecules were studied. Model proteins were represented as rod-like objects formed by coarse-grained beads. In the first model, only one type of beads formed the mucin. It was found that all the surfaces were available to form aggregates and the conformation of the aggregates was a function of the strength of the mucin-water interaction. With this model, the number of aggregates was unaffected by the initial position of the mucins in the simulation box, except for the lowest mucin concentration. In a more refined mucin model, two kinds of beads were used in the molecule in order to represent the existence of cysteine-like terminal groups in the actual molecule. With this new scheme, aggregation took place by the interaction of the terminal groups between model molecules. The kinetic analysis of the evolution of the number of aggregates with time was also studied for both mucin models.
ISSN:0026-8976
1362-3028
DOI:10.1080/00268976.2015.1023750