Molecular modeling study of antibacterial molecules on nylon 6,6 surfaces
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27640%2F21%3A10242197" target="_blank" >RIV/61989100:27640/21:10242197 - isvavai.cz</a>
Alternative codes found
RIV/61989100:27710/21:10242197 RIV/61989100:27740/21:10242197
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S2214785319342518" target="_blank" >https://www.sciencedirect.com/science/article/pii/S2214785319342518</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.matpr.2019.12.221" target="_blank" >10.1016/j.matpr.2019.12.221</a>
Alternative languages
Result language
angličtina
Original language name
Molecular modeling study of antibacterial molecules on nylon 6,6 surfaces
Original language description
Present study is focused on the molecular modeling of various compounds serving as antibacterial agents - nystatin (NYS), chlorhexidine (CH), and dodecyltrimethylammonium bromide (DTAB) - on ideal and imperfect, i.e. containing surface defects, (100) and (010) surfaces of nylon 6,6 nanofibers. The study was performed in the Materials Studio/Forcite modeling environment using COMPASS force field. After successful validation of modeling strategy, interactions between the molecule and the surface were monitored. Also the movement of the molecules over the surface was simulated under normal conditions (atmospheric pressure and temperature 25 oC). NYS exhibits the strongest attractive interaction with nylon 6,6 while the weakest interaction was observed in the case of DTAB/nylon 6,6 models. The study revealed importance of size and shape of antibacterial molecules on the interaction. Significantly stronger interaction between DTAB and the imperfect nylon 6,6 surface were observed in comparison with the ideal surface. The diffusion coefficients of single antibacterial molecules were determined on each surface and compared with diffusion coefficients obtained from the models containing higher number of molecules. The results can be used for further experimental research on nonwoven textile prepared from the surface-modified nylon 6,6 nanofibers in various applications where the antibacterial properties are needed.
Czech name
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Czech description
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Classification
Type
D - Article in proceedings
CEP classification
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OECD FORD branch
21001 - Nano-materials (production and properties)
Result continuities
Project
<a href="/en/project/LQ1602" target="_blank" >LQ1602: IT4Innovations excellence in science</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach
Others
Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Article name in the collection
Materials Today: Proceedings. Volume 37, Part 1
ISBN
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ISSN
2214-7853
e-ISSN
2214-7853
Number of pages
8
Pages from-to
5-12
Publisher name
Elsevier
Place of publication
Londýn
Event location
Ostrava
Event date
May 13, 2019
Type of event by nationality
WRD - Celosvětová akce
UT code for WoS article
000614126700002