title: Molecular dynamics simulations of the transport of reactive oxygen species by mammalian and plant aquaporins.
abstract: BACKGROUND
  Aquaporins are responsible for water transport across lipid membranes. They are also able to transport reactive oxygen species, playing an important role in redox signaling. Certain plant aquaporins have even the ability to be regulated by oxidative stress. However, the underlying mechanisms are still not fully understood.
  
  
  METHODS
  Here, molecular dynamics simulations were employed to determine the activation free energies related to the transport of reactive oxygen species through both mammalian and plant aquaporin models.
  
  
  CONCLUSIONS
  Both aquaporins may transport hydrogen peroxide (H2O2) and the protonated form of superoxide radicals (HO2). The solution-to-pore transfer free energies were low for small oxy-radicals, suggesting that even highly reactive hydroxyl radicals (HO) might have access to the pore interior and oxidize amino acids responsible for channel selectivity. In the plant aquaporin, no significant change in water permeability was observed upon oxidation of the solvent-exposed disulfide bonds at the extracellular region. During the simulated time scale, the existence of a direct oxidative gating mechanism involving these disulfide bonds could not be demonstrated.
  
  
  CONCLUSIONS
  Simulation results may improve the understanding of redox signaling mechanisms and help in the interpretation of protein oxidative labeling experiments.
authors.affiliation: Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Avenida dos Estados 5001, CEP 09210-580, Santo André, SP, Brazil. Electronic address: rodrigo.cordeiro@ufabc.edu.br.
authors.forename: Rodrigo M
authors.initials: RM
authors.lastname: Cordeiro
mesh_terms: D020346:Aquaporins / Q000502:physiology*; D001692:Biological Transport; D056004:Molecular Dynamics Simulation; D010539:Permeability; D010944:Plants / Q000378:metabolism*; D017382:Reactive Oxygen Species / Q000378:metabolism*; D013816:Thermodynamics
chemical_list: D020346:Aquaporins; D017382:Reactive Oxygen Species
keywords: Aquaporin; Biomembrane; Molecular dynamics simulation; Oxidative labeling; Reactive oxygen species; Redox signaling