Quantum chemical simulation of the silica-anaesthetic, silica-polymer, and polymer-anaesthetic interactions

Using semiempirical PM3 method, a comparative quantum chemical estimation has been carried out of the energy of articaine adsorption on the surfaces of the following composite materials: silica-anaesthetic, polymer-anaesthetic, and silica-polymer-anaesthetic. It has been found that adsorption on sil...

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Autores principales: Payentko, Victoriya, Kulyk, Tetyana, Kuts, Volodymyr
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer US 2015
Materias:
Nano Express
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4398688/
https://www.ncbi.nlm.nih.gov/pubmed/25897300
http://dx.doi.org/10.1186/s11671-015-0820-8
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author Payentko, Victoriya
Kulyk, Tetyana
Kuts, Volodymyr
author_facet Payentko, Victoriya
Kulyk, Tetyana
Kuts, Volodymyr
author_sort Payentko, Victoriya
collection PubMed
description Using semiempirical PM3 method, a comparative quantum chemical estimation has been carried out of the energy of articaine adsorption on the surfaces of the following composite materials: silica-anaesthetic, polymer-anaesthetic, and silica-polymer-anaesthetic. It has been found that adsorption on silica surface takes place due to electrostatic and nonspecific interactions. The data of quantum chemical calculations of the structures of composite materials may be useful in the creation of different forms of medicine preparations with adjustment characteristics.
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spelling pubmed-43986882015-04-20 Quantum chemical simulation of the silica-anaesthetic, silica-polymer, and polymer-anaesthetic interactions Payentko, Victoriya Kulyk, Tetyana Kuts, Volodymyr Nanoscale Res Lett Nano Express Using semiempirical PM3 method, a comparative quantum chemical estimation has been carried out of the energy of articaine adsorption on the surfaces of the following composite materials: silica-anaesthetic, polymer-anaesthetic, and silica-polymer-anaesthetic. It has been found that adsorption on silica surface takes place due to electrostatic and nonspecific interactions. The data of quantum chemical calculations of the structures of composite materials may be useful in the creation of different forms of medicine preparations with adjustment characteristics. Springer US 2015-03-12 /pmc/articles/PMC4398688/ /pubmed/25897300 http://dx.doi.org/10.1186/s11671-015-0820-8 Text en © Payentko et al.; licensee Springer. 2015 This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited.
spellingShingle Nano Express
Payentko, Victoriya
Kulyk, Tetyana
Kuts, Volodymyr
Quantum chemical simulation of the silica-anaesthetic, silica-polymer, and polymer-anaesthetic interactions
title Quantum chemical simulation of the silica-anaesthetic, silica-polymer, and polymer-anaesthetic interactions
title_full Quantum chemical simulation of the silica-anaesthetic, silica-polymer, and polymer-anaesthetic interactions
title_fullStr Quantum chemical simulation of the silica-anaesthetic, silica-polymer, and polymer-anaesthetic interactions
title_full_unstemmed Quantum chemical simulation of the silica-anaesthetic, silica-polymer, and polymer-anaesthetic interactions
title_short Quantum chemical simulation of the silica-anaesthetic, silica-polymer, and polymer-anaesthetic interactions
title_sort quantum chemical simulation of the silica-anaesthetic, silica-polymer, and polymer-anaesthetic interactions
topic Nano Express
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4398688/
https://www.ncbi.nlm.nih.gov/pubmed/25897300
http://dx.doi.org/10.1186/s11671-015-0820-8
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