Mucin Aggregation from a Rod-like Meso-Scale Model

0445895 - ÚCHP 2016 RIV GB eng J - Journal Article
Moreno, N. - Perilla, J.E. - Colina, C.M. - Lísal, Martin
Mucin Aggregation from a Rod-like Meso-Scale Model.
Molecular Physics. Roč. 113, 9-10 (2015), s. 898-909. ISSN 0026-8976. E-ISSN 1362-3028
R&D Projects: GA ČR(CZ) GA13-02938S; GA MŠMT LH12020
Grant - others:COLCIENCIAS(CO) 1101-521-28526; DIB-Universidad NC(CO) 1537
Institutional support: RVO:67985858
Keywords : aggregation * coarse-graining * kinetics
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.837, year: 2015

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.
Permanent Link: http://hdl.handle.net/11104/0247936