Non-bond interactions between chlorhexidine diacetate and kaolinite: a molecular modeling study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27640%2F15%3A86093732" target="_blank" >RIV/61989100:27640/15:86093732 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989100:27740/15:86093732

Výsledek na webu

<a href="http://konsys-t.tanger.cz/files/proceedings/20/reports/3068.pdf" target="_blank" >http://konsys-t.tanger.cz/files/proceedings/20/reports/3068.pdf</a>

DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Non-bond interactions between chlorhexidine diacetate and kaolinite: a molecular modeling study

Popis výsledku v původním jazyce

Chlorhexidine/kaolinite nanocomposite is a phyllosilicate-based material exhibiting antibacterial properties. For further optimization of preparation process and improvement of resulting nanocomposite the structure at an atomistic level should be known more precisely. Present work is focused on molecular modeling using empirical force field of complex systems containing kaolinite matrix (tetrahedral surface, octahedral surface, and edge of kaolinite are taken into account) and chlorhexidine diacetate, urea and water molecules. Accelrys Materials Studio modeling environment was used. The potential energies and non-bond energies of these systems were determined and the mutual chlorhexidine - kaolinite interaction was analyzed. Differences between the surfaces and edge of kaolinite with respect to the adsorption of molecules were found and the results revealed that surfaces of kaolinite are preferred by the molecules. Results also show the influence of water and urea molecules on the chlorhexidine - kaolinite interactions.

Název v anglickém jazyce

Non-bond interactions between chlorhexidine diacetate and kaolinite: a molecular modeling study

Popis výsledku anglicky

Chlorhexidine/kaolinite nanocomposite is a phyllosilicate-based material exhibiting antibacterial properties. For further optimization of preparation process and improvement of resulting nanocomposite the structure at an atomistic level should be known more precisely. Present work is focused on molecular modeling using empirical force field of complex systems containing kaolinite matrix (tetrahedral surface, octahedral surface, and edge of kaolinite are taken into account) and chlorhexidine diacetate, urea and water molecules. Accelrys Materials Studio modeling environment was used. The potential energies and non-bond energies of these systems were determined and the mutual chlorhexidine - kaolinite interaction was analyzed. Differences between the surfaces and edge of kaolinite with respect to the adsorption of molecules were found and the results revealed that surfaces of kaolinite are preferred by the molecules. Results also show the influence of water and urea molecules on the chlorhexidine - kaolinite interactions.

Druh

D - Stať ve sborníku

CEP obor

JI - Kompositní materiály

OECD FORD obor

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Projekt

<a href="/cs/project/ED1.1.00%2F02.0070" target="_blank" >ED1.1.00/02.0070: Centrum excelence IT4Innovations</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název statě ve sborníku

NANOCON 2014: 6th International Conference, November 5th-7th 2014, Hotel Voronez I, Brno, Czech Republic, EU

ISBN

978-80-87294-53-6

ISSN

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e-ISSN

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Počet stran výsledku

6

Strana od-do

644-649

Název nakladatele

Tanger

Místo vydání

Ostrava

Místo konání akce

Brno

Datum konání akce

5. 11. 2014

Typ akce podle státní příslušnosti

WRD - Celosvětová akce

Kód UT WoS článku

000350636300111