Interaction of Individual Ions, Ion-Water Clusters with Aquaglyceroporin and Aquaporin-1 Channels
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.
Keywords: AQUAGLYCEROPORIN (GLPF); AQUAPORIN-1 (AQP1); AQUAPORINS (AQPS); CALCIUM (CA+2); CHLORINE (CL–) AND SODIUM (NA+); ION-WATER CLUSTER; LENNARD-JONES POTENTIAL; VAN DER WAALS INTERACTION
Document Type: Research Article
Publication date: 01 August 2015
- Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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