title: Hydration strongly affects the molecular and electronic structure of membrane phospholipids.
abstract: 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.
authors.affiliation: FOM Institute AMOLF, Science Park 104, 1098XG Amsterdam, The Netherlands. mashaghi@amolf.nl
authors.forename: Alireza
authors.initials: A
authors.lastname: Mashaghi
authors.forename: P
authors.initials: P
authors.lastname: Partovi-Azar
authors.forename: Tayebeh
authors.initials: T
authors.lastname: Jadidi
authors.forename: Nasser
authors.initials: N
authors.lastname: Nafari
authors.forename: Philipp
authors.initials: P
authors.lastname: Maass
authors.forename: M Reza Rahimi
authors.initials: MR
authors.lastname: Tabar
authors.forename: Mischa
authors.initials: M
authors.lastname: Bonn
authors.forename: Huib J
authors.initials: HJ
authors.lastname: Bakker
mesh_terms: D004583:Electrons; D008567:Membranes, Artificial; D015394:Molecular Structure; D010713:Phosphatidylcholines / Q000737:chemistry*; D011789:Quantum Theory; D014867:Water / Q000737:chemistry
chemical_list: D008567:Membranes, Artificial; D010713:Phosphatidylcholines; D014867:Water