“School of Physics”
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| Paper IPM / P / 12332 |
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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 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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