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

Fangqiang Zhu, Emad Tajkhorshid, Klaus Schulten

Research output: Contribution to journalArticlepeer-review


The aquaporin-1 water channel was modeled in a palmitoyl-oleoyl-phosphatidyl-choline lipid bilayer, by means of molecular dynamics simulations. Interaction of the protein with the membrane and inter-monomer interactions were analyzed. Structural features of the channel important for its biological function, including the Asn-Pro-Ala (NPA) motifs, and the diffusion of water molecules into the channels, were investigated. Simulations revealed the formation of single file water inside the channels for certain relative positions of the NPA motifs.

Original languageEnglish (US)
Pages (from-to)212-218
Number of pages7
JournalFEBS Letters
Issue number3
StatePublished - Aug 31 2001


  • Aquaporin
  • Aquaporin-1
  • Asn-Pro-Ala motif
  • Channel structure
  • Molecular dynamics
  • Water conduction

ASJC Scopus subject areas

  • Biochemistry
  • Biophysics
  • Molecular Biology


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