Modelling van der Waals interaction between water molecules and biological channels

Authors

Hakim Abdul Al Garalleh, University of WollongongFollow
Ngamta Thamwattana, University of WollongongFollow
Barry Cox, University of AdelaideFollow
James Hill, University of AdelaideFollow

RIS ID

85293

Publication Details

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

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.

Grant Number

ARC/DP0770649

Additional Grant Number

http://purl.org/au-research/grants/arc/DP0770649