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.

J. Chem. Phys.

Mashaghi, A, Partovi-Azar, P, Jadidi, T, Nafari, N, Maass, P, Tabar, M.R.R, … Bakker, H.J. (2012). Hydration strongly affects the molecular and electronic structure of membrane phospholipids. J. Chem. Phys., 136(Article number: 114709), 1–5. doi:10.1063/1.3694280