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Vpu is an oligomeric integral membrane protein encoded by HIV-1 which forms ion channels, each subunit of which contains a single transmembrane helix. Models of Vpu channels formed by bundles of N = 4, 5 or 6 transmembrane helices have been developed by restrained molecular dynamics and refined by 100 ps simulations with water molecules within the pore. Pore radius profiles and conductance predictions suggest that the N = 5 model corresponds to the predominant channel conductance level of the channel. Potential energy profiles for translation of Na+ or Cl- ions along the Vpu N = 5 pore are consistent with the weak cation selectivity of Vpu channels.


Journal article



Publication Date





299 - 304


Amino Acid Sequence, Computer Simulation, HIV-1, Helix-Loop-Helix Motifs, Human Immunodeficiency Virus Proteins, Intracellular Membranes, Ion Channels, Models, Biological, Molecular Sequence Data, Protein Conformation, Protein Structure, Secondary, Thermodynamics, Viral Regulatory and Accessory Proteins, Water