Hyaluronan random coils in electrolyte solutions—a molecular dynamics study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F70883521%3A28110%2F17%3A63516608" target="_blank" >RIV/70883521:28110/17:63516608 - isvavai.cz</a>

Výsledek na webu

<a href="http://www.sciencedirect.com/science/article/pii/S0144861717304538" target="_blank" >http://www.sciencedirect.com/science/article/pii/S0144861717304538</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.carbpol.2017.04.054" target="_blank" >10.1016/j.carbpol.2017.04.054</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Hyaluronan random coils in electrolyte solutions—a molecular dynamics study

Popis výsledku v původním jazyce

A computational method of modeling random coils of hyaluronan was developed based on the molecular-dynamics simulations. An oligosaccharide of 48 monosaccharide units was equilibrated within a 70–100 ns simulation and randomly chosen pieces of this molecule from different simulation frames were combined to constitute a long polysaccharide chain, both for hyaluronan and its non-ionic analog containing glucose instead of glucuronic acid. The dihedral angles of the glycoside connections of the pieces obeyed the statistics deduced from the simulation. The simulations were performed at various concentrations of NaCl and MgCl2. The calculated radii of gyration show a striking agreement with experimental data from the literature and indicate a key importance of the polymer-ion interactions for the random-coil conformation, but a low influence of the excluded volume of the chain and the carboxylate-groups repulsion. The method has thus the potential to become a versatile tool of modeling macromolecules of various semirigid polymers.

Název v anglickém jazyce

Hyaluronan random coils in electrolyte solutions—a molecular dynamics study

Popis výsledku anglicky

A computational method of modeling random coils of hyaluronan was developed based on the molecular-dynamics simulations. An oligosaccharide of 48 monosaccharide units was equilibrated within a 70–100 ns simulation and randomly chosen pieces of this molecule from different simulation frames were combined to constitute a long polysaccharide chain, both for hyaluronan and its non-ionic analog containing glucose instead of glucuronic acid. The dihedral angles of the glycoside connections of the pieces obeyed the statistics deduced from the simulation. The simulations were performed at various concentrations of NaCl and MgCl2. The calculated radii of gyration show a striking agreement with experimental data from the literature and indicate a key importance of the polymer-ion interactions for the random-coil conformation, but a low influence of the excluded volume of the chain and the carboxylate-groups repulsion. The method has thus the potential to become a versatile tool of modeling macromolecules of various semirigid polymers.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10404 - Polymer science

Projekt

—

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

Název periodika

Carbohydrate Polymers

ISSN

0144-8617

e-ISSN

—

Svazek periodika

170

Číslo periodika v rámci svazku

Neuveden

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

7

Strana od-do

289-295

Kód UT WoS článku

000402942900034

EID výsledku v databázi Scopus

2-s2.0-85018253852