Hydration strongly affects the molecular and electronic structure of membrane phospholipids.

@article{Mashaghi2012HydrationSA,
  title={Hydration strongly affects the molecular and electronic structure of membrane phospholipids.},
  author={A. Mashaghi and P. Partovi-Azar and Tayebeh Jadidi and N. Nafari and P. Maass and M. R. R. Tabar and M. Bonn and H. Bakker},
  journal={The Journal of chemical physics},
  year={2012},
  volume={136 11},
  pages={
          114709
        }
}
  • A. Mashaghi, P. Partovi-Azar, +5 authors H. Bakker
  • Published 2012
  • Chemistry, Medicine
  • The Journal of chemical physics
  • 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… CONTINUE READING

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