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Mucin Aggregation from a Rod-like Meso-Scale Model

SYSNO ASEP	0445895
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Mucin Aggregation from a Rod-like Meso-Scale Model
Author(s)	Moreno, N. (CO) Perilla, J.E. (CO) Colina, C.M. (US) Lísal, Martin (UCHP-M)_{RID, ORCID, SAI}
Source Title	Molecular Physics. - : Taylor & Francis - ISSN 0026-8976 Roč. 113, 9-10 (2015), s. 898-909
Number of pages	12 s.
Language	eng - English
Country	GB - United Kingdom
Keywords	aggregation ; coarse-graining ; kinetics
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	GA13-02938S GA ČR - Czech Science Foundation (CSF)
	LH12020 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
Institutional support	UCHP-M - RVO:67985858
UT WOS	000354790400002
EID SCOPUS	84929944635
DOI	10.1080/00268976.2015.1023750
Annotation	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.
Workplace	Institute of Chemical Process Fundamentals
Contact	Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227
Year of Publishing	2016

Number of the records: 1