Physical characterization and in silico modeling of inulin polymer conformation during vaccine adjuvant particle formation.

This study combined physical data from synchrotron SAXS, FTIR and microscopy with in-silico molecular structure predictions and mathematical modeling to examine inulin adjuvant particle formation and structure. The results show that inulin polymer chains adopt swollen random coil in solution. As precipitation occurs from solution, interactions between the glucose end group of one chain and a fructose group of an adjacent chain help drive organized assembly, initially forming inulin ribbons with helical organization of the chains orthogonal to the long-axis of the ribbon. Subsequent aggregation of the ribbons results in the layered semicrystalline particles previously shown to act as potent vaccine adjuvants. γ-Inulin adjuvant particles consist of crystalline layers 8.5 nm thick comprising helically organized inulin chains orthogonal to the plane of the layer. These crystalline layers alternate with amorphous layers 2.4 nm thick, to give overall particle crystallinity of 78%.

Mathematical modelling of decline in follicle pool during female reproductive ageing.

The factors which govern the subtle links between follicle loss and mammalian female reproductive ageing remain unclear despite extensive studies undertaken to understand the critical physiological and biochemical mechanisms that underly the accelerated decline in follicle numbers in women older than 37 years. It is not certain whether there is a sole control by the ovary or whether other factors which affect ageing also intersect with the ovarian effect. There is convincing experimental evidence for an interplay of several processes that seem to influence the follicle loss-female reproductive ageing links, with specific hormones (follicle-stimulating hormone, anti-Müllerian hormone, dehydroepiandrosterone) noted to play important roles in follicular dynamics and ovarian ageing. In this work, we examine the subtle links between the rate of follicular decline with ageing and the role of hormones via a series of non-autonomous equations. Simulation results based on the time evolution of the number of ovarian follicles and biochemical changes in the ovarian environment influenced by hormone levels is compared with empirical data based on follicle loss-reproductive ageing correlation studies.

SiO2 coated pure and doped titania pigments: low temperature CVD deposition and quantum chemical study.

We report the in-flight CVD coating with smooth 1-2 nm thick SiO(2) of pure and doped rutile particles via the oxidation of SiCl(4) vapour introduced in the high temperature zone of a purpose built thermal reactor. The effectiveness of the coatings was determined by a combination of electron microscopy, surface analysis and photocatalytic measurements. No excess Cl was detected on the coated pigment particles indicating the complete oxidation of the SiCl(4) precursor. In conjunction with the experimental outcomes of this optimised deposition process, we use first-principles density functional and semi-empirical quantum chemical calculations to examine the underlying electronic processes which determined the morphology and photocatalytic properties of the coated titania. We highlight the presence of low lying valence electronic states which reduce photocatalytic activity, and as a consequence decrease the population of photo-excited titania electrons which transfer to the surrounding matrix. Born-Oppenheimer molecular dynamics (MD) simulations indicate that the coating process is completed within the order of 10 ps.