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  • The aim of this work is to give closer information about structure of Na-vermiculite/chlorhexidine diacetate antibacterial nanocomposite. Special attention has been paid to the orientation of the molecules of chlorhexidine in the vermiculite interlayer space. Molecular modeling using empirical force field in Accelrys Materials Studio modeling environment was performed in this study and obtained results were confronted with available experimental data of real samples. Molecular modeling revealed that increasing interlayer distance of vermiculite in dependence on increasing number of chlorhexidine cations in the vermiculite interlayer space is not caused by simply higher amount of chlorhexidine cations but by the different space arrangement. Molecular modeling results also led to the conclusion that it is the vermiculite surface which is primarily responsible for the modulation of antibacterial properties of vermiculite/chlorhexidine diacetate nanocomposite.
  • The aim of this work is to give closer information about structure of Na-vermiculite/chlorhexidine diacetate antibacterial nanocomposite. Special attention has been paid to the orientation of the molecules of chlorhexidine in the vermiculite interlayer space. Molecular modeling using empirical force field in Accelrys Materials Studio modeling environment was performed in this study and obtained results were confronted with available experimental data of real samples. Molecular modeling revealed that increasing interlayer distance of vermiculite in dependence on increasing number of chlorhexidine cations in the vermiculite interlayer space is not caused by simply higher amount of chlorhexidine cations but by the different space arrangement. Molecular modeling results also led to the conclusion that it is the vermiculite surface which is primarily responsible for the modulation of antibacterial properties of vermiculite/chlorhexidine diacetate nanocomposite. (en)
Title
  • Structure analysis of the interlayer space of vermiculite / chlorhexidine nanocomposite using molecular modeling
  • Structure analysis of the interlayer space of vermiculite / chlorhexidine nanocomposite using molecular modeling (en)
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  • Structure analysis of the interlayer space of vermiculite / chlorhexidine nanocomposite using molecular modeling
  • Structure analysis of the interlayer space of vermiculite / chlorhexidine nanocomposite using molecular modeling (en)
skos:notation
  • RIV/61989100:27640/12:86084642!RIV14-MSM-27640___
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(ED1.1.00/02.0070), S
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
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  • 171849
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  • RIV/61989100:27640/12:86084642
http://linked.open...riv/jazykVysledku
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  • vermiculite; chlorhexidine; structure; molecular modeling (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...ontrolniKodProRIV
  • [3EA2C86467A9]
http://linked.open...v/mistoKonaniAkce
  • Brno
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  • Ostrava
http://linked.open...i/riv/nazevZdroje
  • NANOCON 2012 : 4th international conference : conference proceedings : October 23rd-25th 2012, hotel Voroněž I, Brno, Czech Republic, EU
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
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http://linked.open...vavai/riv/projekt
http://linked.open...UplatneniVysledku
http://linked.open...iv/tvurceVysledku
  • Hlaváč, Dominik
  • Tokarský, Jonáš
http://linked.open...vavai/riv/typAkce
http://linked.open...ain/vavai/riv/wos
  • 000333697100104
http://linked.open.../riv/zahajeniAkce
number of pages
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  • Tanger s.r.o.
https://schema.org/isbn
  • 978-80-87294-35-2
http://localhost/t...ganizacniJednotka
  • 27640
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