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1. Ozu M, Alvarez HA, McCarthy AN, Grigera JR, Chara O: Molecular dynamics of water in the neighborhood of aquaporins. Eur Biophys J; 2013 Apr;42(4):223-39
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  • [Source] The source of this record is MEDLINE®, a database of the U.S. National Library of Medicine.
  • [Title] Molecular dynamics of water in the neighborhood of aquaporins.
  • Present knowledge obtained by molecular dynamics (MD) simulation studies regarding the dynamics of water, both in the vicinity of biological membranes and within the proteinaceous water channels, also known as aquaporins (AQPs), is reviewed.
  • A brief general summary of the water models most extensively employed in MD simulations (SPC, SPC/E, TIP3P, TIP4P), indicating their most relevant pros and cons, is likewise provided.
  • Structural considerations of water are also discussed, based on different order parameters, which can be extracted from MD simulations as well as from experiments.
  • Secondly, the behaviour of water in the neighbourhood of membranes by means of molecular dynamics simulations is addressed.
  • Consequently, the comparison with previous experimental evidence is pointed out.
  • In living cells, water is transported across the plasma membrane through the lipid bilayer and the aforementioned AQPs, which motivates this review to focus mostly on MD simulation studies of water within AQPs.
  • Relevant contributions explaining peculiar properties of these channels are discussed, such as selectivity and gating.
  • Water models used in these studies are also summarised.
  • Finally, based on the information presented here, further MD studies are encouraged.
  • [MeSH-major] Aquaporins. Molecular Dynamics Simulation. Water
  • [MeSH-minor] Animals. Cell Membrane / metabolism. Humans

  • Hazardous Substances Data Bank. Water .
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  • (PMID = 23274929.001).
  • [ISSN] 1432-1017
  • [Journal-full-title] European biophysics journal : EBJ
  • [ISO-abbreviation] Eur. Biophys. J.
  • [Language] eng
  • [Publication-type] Journal Article; Research Support, Non-U.S. Gov't; Review
  • [Publication-country] Germany
  • [Chemical-registry-number] 0 / Aquaporins; 059QF0KO0R / Water
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