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Paper   IPM / Nano-Sciences / 12315
School of Nano Science
  Title:   Hydration strongly affects the molecular and electronic structure of membrane phospholipids
1.  Alireza Mashaghi
2.  Pouya Partovi Azar
3.  Tayebeh Jadidi
4.  Nasser Nafari
5.  Philipp Maass
6.  Mohammad Reza Rahimi-Tabar
7.  Mischa Bonn
8.  Huib Bakker
  Status:   Published
  Journal: J. Chem. Phys.
  No.:  11
  Vol.:  136
  Year:  2012
  Pages:   5
  Publisher(s):   American Institute of Physics
  Supported by:  IPM
We investigate the structure and electronic properties of phosphatidylcholine (PC) under different degrees of hydration at the single-molecule and monolayer type level by linear scaling ab initio calculations. Upon hydration, the phospholipid undergoes drastic long-range conformational rearrangements which lead to a sickle-like ground-state shape. The structural unit of the tilted gel-phase PC appears to be a water-bridged PC dimer. We find that hydration dramatically alters the surface potential, dipole and quadrupole moments of the lipids and consequently guides the interactions of the lipids with other molecules and the communication between cells.

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