Title

Interaction of individual ions, ion-water clusters with aquaglyceroporin and aquaporin-1 channels

RIS ID

101565

Publication Details

Al Garalleh, H., Thamwattana, N., Cox, B. J. & Hill, J. M. (2015). Interaction of individual ions, ion-water clusters with aquaglyceroporin and aquaporin-1 channels. Journal of Computational and Theoretical Nanoscience, 12 (8), 1505-1511.

Abstract

Aquaglyceroporin and aquaporin-1 channels provide a mechanism for the transport of water and ions through cell membranes. The present paper proposes a precise geometric structure of these channels to explain their mechanism as selective channels. It provides a mathematical model to deduce the potential energy of the interaction between non-bonded individual molecules, such as calcium chloride and sodium chloride, interacting with aquaglyceroporin and aquaporin-1 channels, which are assumed to comprise two flaired right cylinders. We evaluate the potential energy both as arising from the calcium, sodium and chlorine as discrete atoms, interacting with the aquaglyceroporin and aquaporin-1 channels which are assumed to have atoms uniformly distributed throughout their volumes. Furthermore, we investigate the van der Waals interaction between ion-water cluster and aquaporins. We present numerical results describing the acceptance of individual molecules inside the aquaporin channels. Our calculations predict that calcium, sodium and chlorine ions and ion-water clusters are readily accepted into the aquaporins.

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Link to publisher version (DOI)

http://dx.doi.org/10.1166/jctn.2015.3921