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Type: Journal article
Title: Modelling van der Waals interaction between water molecules and biological channels
Author: Garalleh, H.
Thamwattana, N.
Cox, B.
Hill, J.
Citation: Journal of Computational and Theoretical Nanoscience, 2013; 10(11):2722-2731
Publisher: American Scientific Publishers
Issue Date: 2013
ISSN: 1546-1955
Statement of
Garalleh, Hakim Al; Thamwattana, Ngamta; Cox, Barry J.; Hill, James M.
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.
Keywords: aquaporins (aqps)
aquaporinz (aqpz) and aquaglyceroporins (glpf)
Lennard-Jones potential
van der Waals interaction
water molecule
Rights: Copyright status unknown
DOI: 10.1166/jctn.2013.3272
Grant ID: ARC
Published version:
Appears in Collections:Aurora harvest
Mathematical Sciences publications

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