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Modelling van der Waals interaction between water molecules and biological channels

Journal Article


Abstract


  • We examine the van der Waals interactions between water molecules with both water channels, aquaporin-Z and glycerol channel GlpF. Here we model these problems using classical applied mathematics and obtain the potential energy for a water molecule interacting with the channels which we assume in both cases to have a flaired right cylindrical geometry. We propose a continuous model where all the atoms comprising the channels are assumed to be uniformly distributed within their volume. We model a water molecule as comprising two parts: firstly as a single point representing the location of the oxygen atom, and a spherical shell over which we assume a uniform distribution of the two hydrogen atoms. Our results indicate the spontaneous acceptance of water molecules into these channels.

UOW Authors


  •   Al Garalleh, Hakim Abdul (external author)
  •   Thamwattana, Natalie
  •   Cox, Barry J. (external author)
  •   Hill, James (external author)

Publication Date


  • 2013

Citation


  • Al Garalleh, H., Thamwattana, N., Cox, B. J. & Hill, J. (2013). Modelling van der Waals interaction between water molecules and biological channels. Journal of Computational and Theoretical Nanoscience, 10 (11), 2722-2731.

Scopus Eid


  • 2-s2.0-84883794183

Ro Metadata Url


  • http://ro.uow.edu.au/eispapers/2144

Has Global Citation Frequency


Number Of Pages


  • 9

Start Page


  • 2722

End Page


  • 2731

Volume


  • 10

Issue


  • 11

Place Of Publication


  • United States

Abstract


  • We examine the van der Waals interactions between water molecules with both water channels, aquaporin-Z and glycerol channel GlpF. Here we model these problems using classical applied mathematics and obtain the potential energy for a water molecule interacting with the channels which we assume in both cases to have a flaired right cylindrical geometry. We propose a continuous model where all the atoms comprising the channels are assumed to be uniformly distributed within their volume. We model a water molecule as comprising two parts: firstly as a single point representing the location of the oxygen atom, and a spherical shell over which we assume a uniform distribution of the two hydrogen atoms. Our results indicate the spontaneous acceptance of water molecules into these channels.

UOW Authors


  •   Al Garalleh, Hakim Abdul (external author)
  •   Thamwattana, Natalie
  •   Cox, Barry J. (external author)
  •   Hill, James (external author)

Publication Date


  • 2013

Citation


  • Al Garalleh, H., Thamwattana, N., Cox, B. J. & Hill, J. (2013). Modelling van der Waals interaction between water molecules and biological channels. Journal of Computational and Theoretical Nanoscience, 10 (11), 2722-2731.

Scopus Eid


  • 2-s2.0-84883794183

Ro Metadata Url


  • http://ro.uow.edu.au/eispapers/2144

Has Global Citation Frequency


Number Of Pages


  • 9

Start Page


  • 2722

End Page


  • 2731

Volume


  • 10

Issue


  • 11

Place Of Publication


  • United States