Molecular dynamics study of aquaporin-1 water channel in a lipid bilayer

The aquaporin-1 water channel was modeled in a palmitoyl-oleoyl-phosphatidy l-choline lipid bilayer, by means of molecular dynamics simulations. Intera ction of the protein with the membrane and inter-monomer interactions were analyzed. Structural features of the channel important for its biological f unction, including the Asn-Pro-Ala (NTA) motifs, and the diffusion of water molecules into the channels, were investigated. Simulations revealed the f ormation of single file water inside the channels for certain relative posi tions of the NPA motifs. (C) 2001 Federation of European Biochemical Societ ies. Published by Elsevier Science B.V. All rights reserved.