Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 136, Issue 11, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3694280
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Funding
- Deutsche Forschungsgemeinschaft (DFG) [190/135-1]
- Foundation for Fundamental Research on Matter (FOM)
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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 rear-rangements 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. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3694280]
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