Molecular-dynamics simulations of hyaluronan-ions interactions

Kód výsledku v IS VaVaI

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Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Molecular-dynamics simulations of hyaluronan-ions interactions

Popis výsledku v původním jazyce

Hyaluronan (HA) is a high-molecular-mass linear polysaccharide, composed of repeating disaccharides of N-acetylglucosamine and D-glucuronic acid linked by alternating β1-3 and β1-4 linkages. It is a component of the extracellular matrix of vertebrate tissues and acts as a scaffold for the binding of other matrix molecules. In solution HA adopts random-coils structure, which is sensitive to its electrolyte environment. Several experimental studies reported the influence of small or more complex ions dissolved in the solution on the macromolecular structure of HA. We study the interaction of hyaluronan with small inorganic ions in water using classical molecular-dynamics simulations. In our recent study the HA random-coils contraction with the increasing concentration of electrolyte was confirmed [1]. Our model of kDa to MDa random coils is based on the simulations of an oligonucleotide of 48 monosaccharide units in a rectangular water box with given electrolyte in a specified concentration, equilibrated within the NpT ensemble. Big random coils were subsequently constructed by repeated connection of randomly selected fragments of the simulated chain, chosen from different frames of equilibrated simulations. As HA is a highly soluble negatively charged polyelectrolyte, the shrinkage of these HA coils with increasing salt concentration was expected. In addition, the dependence of the mean value of the radius of gyration and the persistence length of coils on the salt concentration was in a good agreement with experimental data [2]. On the other hand, a similar effect was observed also for a neutral analog of HA with the glucuronic acid substituted by glucose. It indicates that the electrostatic interaction is minor in comparison with the other intermolecular forces, that is, the electrostatic repulsion of the rather distant carboxylic groups is not the key factor determining the shape of HA random coils. Therefore, a detailed analysis of ions interactions with not only the charged groups, but also with the neutral backbone and neutral functional groups of these polymers is planned to explain the mechanism of the observed structural changes.

Název v anglickém jazyce

Molecular-dynamics simulations of hyaluronan-ions interactions

Popis výsledku anglicky

Hyaluronan (HA) is a high-molecular-mass linear polysaccharide, composed of repeating disaccharides of N-acetylglucosamine and D-glucuronic acid linked by alternating β1-3 and β1-4 linkages. It is a component of the extracellular matrix of vertebrate tissues and acts as a scaffold for the binding of other matrix molecules. In solution HA adopts random-coils structure, which is sensitive to its electrolyte environment. Several experimental studies reported the influence of small or more complex ions dissolved in the solution on the macromolecular structure of HA. We study the interaction of hyaluronan with small inorganic ions in water using classical molecular-dynamics simulations. In our recent study the HA random-coils contraction with the increasing concentration of electrolyte was confirmed [1]. Our model of kDa to MDa random coils is based on the simulations of an oligonucleotide of 48 monosaccharide units in a rectangular water box with given electrolyte in a specified concentration, equilibrated within the NpT ensemble. Big random coils were subsequently constructed by repeated connection of randomly selected fragments of the simulated chain, chosen from different frames of equilibrated simulations. As HA is a highly soluble negatively charged polyelectrolyte, the shrinkage of these HA coils with increasing salt concentration was expected. In addition, the dependence of the mean value of the radius of gyration and the persistence length of coils on the salt concentration was in a good agreement with experimental data [2]. On the other hand, a similar effect was observed also for a neutral analog of HA with the glucuronic acid substituted by glucose. It indicates that the electrostatic interaction is minor in comparison with the other intermolecular forces, that is, the electrostatic repulsion of the rather distant carboxylic groups is not the key factor determining the shape of HA random coils. Therefore, a detailed analysis of ions interactions with not only the charged groups, but also with the neutral backbone and neutral functional groups of these polymers is planned to explain the mechanism of the observed structural changes.

Druh

O - Ostatní výsledky

CEP obor

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OECD FORD obor

10404 - Polymer science

Projekt

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Návaznosti

V - Vyzkumna aktivita podporovana z jinych verejnych zdroju

Rok uplatnění

2017

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů