title: Molecular origin of the internal dipole potential in lipid bilayers: calculation of the electrostatic potential.
abstract: The finite difference linearized Poisson-Boltzmann equation was solved for a segment of bilayer for two lipids (phosphatidylcholine dihydrate and phosphatidylethanolamine-acetic acid) in order to obtain the transbilayer electrostatic potential. Atomic coordinates derived from the crystal structures of these lipids were used, and partial changes were assigned to all atoms in the polar parts of the molecules. These calculations confirmed that a dipole potential exists in the uncharged hydrophobic interior of a bilayer. The phosphocholine and phosphoethanolamine groups make negative contributions to the internal potential, and the glycerol acyl esters make positive contributions, but the sum of these terms is negative. The water of hydration in phosphatidylcholine, and the acetic acid which is present in the phosphatidylethanolamine crystal structure, make positive contributions to the internal potential. It is concluded that the water of hydration in fully hydrated lipid bilayers is mainly responsible for the experimentally inferred positive sign of the internal potential.
authors.affiliation: Department of Chemistry, Northern Illinois University, Dekalb 60115.
authors.forename: C
authors.initials: C
authors.lastname: Zheng
authors.forename: G
authors.initials: G
authors.lastname: Vanderkooi
mesh_terms: D004134:Dimyristoylphosphatidylcholine / Q000737:chemistry*; D004563:Electrochemistry; D008051:Lipid Bilayers / Q000737:chemistry*; D008564:Membrane Potentials; D008968:Molecular Conformation; D010714:Phosphatidylethanolamines / Q000737:chemistry*; D013329:Structure-Activity Relationship
chemical_list: D008051:Lipid Bilayers; D010714:Phosphatidylethanolamines; C007445:1,2-dilauroylphosphatidylethanolamine; D004134:Dimyristoylphosphatidylcholine