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  • “School of Nano-Sciences”

     
    Paper   IPM / Nano-Sciences / 15210
       School of Nano Science
      Title: Salt-Induced Effects on Natural and Inverse DPPC Lipid Membranes: Molecular Dynamics Simulation
      Author(s):
    1 . Seyed Mojtaba Rezaei Sani
    2 . Mojdeh Akhavan
    3 . Seifollah Jalili
      Status: Published
      Journal: Biophysical chemistry
      Vol.: 239
      Year: 2018
      Pages: 7
      Publisher(s): Elsevier
      Supported by: IPM
      Abstract:
    Molecular dynamics (MD) simulations of a dipalmitoylphosphatidylcholine (DPPC) bilayer and its neutral inverse-phosphocholine equivalent (DPCPe) were performed to find salt-induced effects on their surface structure and the nature of ion-lipid interactions. We found that the area per lipid is not considerably affected by the inversion, but the deuterium order parameter of carbon atoms in the region of carbonyl carbons changes dramatically. MD simulations indicate that Ca2+ ions can bind to the surface of both DPPC and DPCPe membranes, but K+ ions do not bind to them. In the case of Na+, however, the ions can bind to natural lipids but not to the inverse ones. Also, our results demonstrate that the hydration level of CPe bilayers is substantially lower than PC bilayers and the averaged orientation of water dipoles in the region of CPe headgroups is effectively inverted compared to PC lipids. This might be important in the interaction of the bilayer with its biological environment. Furthermore, it was found for the CPe bilayers that the enhanced peaks of the electrostatic potential profiles shift further away from the bilayer center relative to those of PC bilayers. This behavior makes the penetration of cations into the bilayer more difficult and possibly explains the experimentally observed enhanced release rates of anionic compounds in the CPe membrane.

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