title: Ceramide-lipid interactions studied by MD simulations and solid-state NMR.
abstract: Ceramides play a key modulatory role in many cellular processes, which results from their effect on the structure and dynamics of biological membranes. In this study, we investigate the influence of C16-ceramide (C16) on the biophysical properties of DMPC lipid bilayers using solid-state NMR and atomistic molecular dynamics (MD) simulations. MD simulations and NMR measurements were carried out for a pure DMPC bilayer and for a 20% DMPC-C16 mixture. Calculated key structural properties, namely area per lipid, chain order parameters, and mass density profiles, indicate that C16 has an ordering effect on the DMPC bilayer. Furthermore, the simulations predict that specific hydrogen-bonds form between DMPC and C16 molecules. Multi-nuclear solid-state NMR was used to verify these theoretical predictions. Chain order parameters extracted from (13)C(1)H dipole couplings were measured for both lipid and ceramide and follow the trend suggested by the MD simulations. Furthermore, (1)H-MAS NMR experiments showed a direct contact between ceramide and lipids.
authors.affiliation: Institute of Biophysical Chemistry, J.W. Goethe-University, Max-von-Laue-Str. 9, 60438 Frankfurt, Germany.
authors.forename: Bercem
authors.initials: B
authors.lastname: Dutagaci
authors.affiliation: Institute of Biophysical Chemistry, J.W. Goethe-University, Max-von-Laue-Str. 9, 60438 Frankfurt, Germany.
authors.forename: Johanna
authors.initials: J
authors.lastname: Becker-Baldus
authors.affiliation: Theoretical Molecular Biophysics Section, National Heart, Lung & Blood Institute, National Institutes of Health, Bethesda, MD 20892, USA.
authors.forename: José D
authors.initials: JD
authors.lastname: Faraldo-Gómez
authors.affiliation: Institute of Biophysical Chemistry, J.W. Goethe-University, Max-von-Laue-Str. 9, 60438 Frankfurt, Germany. Electronic address: glaubitz@em.uni-frankfurt.de.
authors.forename: Clemens
authors.initials: C
authors.lastname: Glaubitz
mesh_terms: D002518:Ceramides / Q000737:chemistry*; D004134:Dimyristoylphosphatidylcholine / Q000737:chemistry*; D008051:Lipid Bilayers / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D056004:Molecular Dynamics Simulation
chemical_list: D002518:Ceramides; D008051:Lipid Bilayers; C097760:N-palmitoylsphingosine; D004134:Dimyristoylphosphatidylcholine
keywords: Ceramide; DMPC; Lipid raft; MAS NMR; MD simulation