DFT-based Conformational Analysis of a Phospholipid Molecule (DMPC)

The conformational space of the dimyristoyl phosphatidylcholine (DMPC) molecule has been studied using Density Functional Theory (DFT), augmented with a damped empirical dispersion energy term (DFT-D). Fourteen ground-state isomers have been found with total energies within less than 1 kcal/mol. Despite differences in combinations of their torsion angles, all these conformers share a common geometric profile, which includes a balance of attractive, repulsive and constraint forces between and within specific groups of atoms. The definition of this profile fits with most of the structural characteristics deduced from measured NMR properties of DMPC solutions. The calculated vibrational spectrum of the molecule is in good agreement with experimental data obtained for DMPC bilayers. These results support the idea that DMPC molecules preserve their individual molecular structures in the various assemblies.Comment: 31 pages, 6 Tables, 4 Figure

Mercury presence and speciation in the South Atlantic Ocean along the 40°S transect

Mercury (Hg) natural biogeochemical cycle is complex and a significant portion of biological and chemical transformation occurs in the marine environment. To better understand the presence and abundance of Hg species in the remote ocean regions, waters of South Atlantic Ocean along 40°S parallel were investigated during UK-GEOTRACES cruise GA10. Total mercury (THg), methylated mercury (MeHg), and dissolved gaseous mercury (DGM) concentrations were determined. The concentrations were very low in the range of pg/L (femtomolar). All Hg species had higher concentration in western than in eastern basin. THg did not appear to be a useful geotracer. Elevated methylated Hg species were commonly associated with low-oxygen water masses and occasionally with peaks of chlorophyll a, both involved with carbon (re)cycling. The overall highest MeHg concentrations were observed in themixed layer (500m) and in the vicinity of the Gough Island. Conversely, DGM concentrations showed distinct layering and differed between the water masses in a nutrient-like manner. DGM was lowest at surface, indicating degassing to the atmosphere, and was highest in the Upper Circumpolar Deep Water, where the oxygen concentration was lowest. DGM increased also in Antarctic Bottom Water. At one station, dimethylmercury was determined and showed increase in region with lowest oxygen saturation. Altogether, our data indicate that the South Atlantic Ocean could be a source of Hg to the atmosphere and that its biogeochemical transformations depend primarily upon carbon cycling and are thereby additionally prone to global ocean change

Significant lower VVH7-like immunoreactivity serum level in diabetic patients: Evidence for independence from metabolic control and three key enzymes in hemorphin metabolism, cathepsin D, ACE and DPP-IV

International audienc

A6.5 Versatile polyion complex micelles for peptide and sirna vectorization to engineer tolerogenic dendritic cells

International audienc

Sol–gel one-pot synthesis in soft conditions of mesoporous silica materials ready for drug delivery system

The present work reveals a new and simple strategy, a one-step sol–gel procedure, to encapsulate a low water-soluble drug in silica mesostructured microparticles and to improve its release in physiological media. The synthesis of these new materials is based on the efficient solubilisation of a poorly water-soluble drug in surfactant micelles (Tween 80, a pharmaceutical excipient) which act as template for the silica network. A strict control of the sol–gel process and the parameters procedure in soft conditions (concentration, pH, temperature) was applied to reach the solubilisation limit of the drug in the micellar solution so as to optimise its encapsulation. Even if this one-pot procedure could appear limited by the low drug loading, it could provide an interesting alternative for the formulation of many recent highly active but very poorly soluble drugs.Nanostructured MaterialsApplied Science