Density Functional Theory Study of the Oligomerization of Carboxylic Acids

D.D.T. thanks the U.K.’s Royal Society for the award of a Royal Society Industry Fellowship. This research utilized Queen Mary’s MidPlus computational facilities, supported by QMUL Research-IT and funded by EPSRC grant EP/K000128/1. Via our membership of the U.K.’s HPC Materials Chemistry Consortium, which is funded by EPSRC (EP/L000202), this work made use of the facilities of HECToR and ARCHER, the U.K.’s national high-performance computing service, which is funded by the Office of Science and Technology through EPSRC’s High End Computing Programme.publisher pdf not permitted, withdraw

Genomic approaches to unveil the physiological pathways activated in Arabidopsis treated with plant-derived raw extracts

DNA microarrays can be used to obtain a fingerprint of the transcriptional status of the plant or cell under a given condition and may be useful for characterising which genes respond, either by induction or repression, to novel stimuli or specific treatments. An in-depth bioinformatical analysis of all the data produced by microarrays can further highlight the metabolic or functional pathways most affected by the treatment. This approach has been used to investigate the effects induced by the treatment of different plant-derived raw materials, provided by Valagro SpA, on Arabidopsis seedlings. A clear example is represented by treatment with a raw plant-derived protein extract (VAL-P01). In this case the treatment induced genes related to ABA and osmotic stress treatment. We therefore demonstrated that VAL-P01 was able to mimic in planta the same pattern of responses linked to ABA treatment or osmotic stress, making the plant stronger against possible further stresses. Another plant extract, VAL-P02, was shown to be significantly altering the transcription of senescence genes, making it an ideal candidate adjuvant for the prolonged shelf-life of vegetal products

Simulations reveal the role of composition into the atomic-level flexibility of bioactive glass cements

K. V. T. thanks ETT-489/2009 and TAMOP-4.2.1.B, Hungary. D. D. T. thanks the UK's Royal Society for the award of a Royal Society Industry Fellowship. This research utilised Queen Mary's MidPlus computational facilities, supported by QMUL Research-IT and funded by EPSRC grant EP/K000128/1. Via our membership of the UK's HEC Materials Chemistry Consortium, which is funded by EPSRC (EP/L000202), this work used the ARCHER UK National Supercomputing Service (http://www.archer.ac.uk)

Transcript profiling of chitosan-treated Arabidopsis seedlings

In nature, plants can recognize potential pathogens, thus activating intricate networks of defense signals and reactions. Inducible defense is often mediated by the detection of microbe or pathogen associated molecular pattern elicitors, such as flagellin and chitin. Chitosan, the deacetylated form of chitin, plays a role in inducing protection against pathogens in many plant species. We evaluated the ability of chitosan to confer resistance to Botrytis cinerea in Arabidopsis leaves. We subsequently treated Arabidopsis seedlings with chitosan and carried out a transcript profiling analysis using both ATH1 GeneChip microarrays and quantitative RT-PCR. The results showed that defense response genes, including camalexin biosynthesis genes, were up-regulated by chitosan, both in wild-type and in the chitin-insensitive cerk1 mutant, indicating that chitosan is perceived through a CERK1-independent pathway

Anomalous water and ion dynamics in hydroxyapatite mesopores

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Modelling the structural evolution of ternary phosphate glasses from melts to solid amorphous materials

The local and medium-range structural properties of phosphate-based melts and glasses have been characterized by means of first principles (density functional theory) and classical (shell-model) molecular dynamics simulations. The structure of glasses with biomedically active molecular compositions, (P2O5)0.45(CaO)x(Na2O)0.55−x (x = 0.30, 0.35 and 0.40), have been generated using first principles molecular dynamics simulations for the full melt-and-quench procedure and the changes in the structural properties as the 3000 K melt is cooled down to room temperature have been compared extensively with those of the final glasses. The melts are characterized by a significant fraction of threefold (P3c) and fivefold (P5c) phosphorus atoms, but structural defects rapidly decrease during the cooling phase and for temperatures lower than 1800 K the system is free of under- and over-coordinated species. The analysis of the structures of the glasses at 300 K shows a prevalence of the metaphosphate Q2 and pyrophosphate Q1 species, whereas the number of Q3 units, which constitute the three-dimensional phosphate network, significantly decreases with the increase of calcium content in the glass. The radial and angular distribution functions indicate that higher calcium concentration in the glass leads to an increase of the rigidity of the phosphate tetrahedral network, which has been explained in terms of the calcium's higher field strength compared to that of sodium. The structural characterization of the melts and glasses obtained from first principles simulations was used to assess and validate a recently developed interatomic shell-model forcefield for phosphate-based materials. For all three compositions, our potential model is in good agreement with the first principles data. In the glass network, the forcefield provides a very good description of the split between the shorter distances of phosphorus to non-bonded oxygen and the longer distances of the phosphorus to bonded oxygen; the phosphorus–phosphorus medium-range distribution; and the coordination environment around the Na and Ca glass modifiers. Moreover, the distribution of the Qn species in the melts and glasses is in excellent agreement with the values extracted from the first principles simulations. In contrast, simulations using standard rigid ion potentials do not provide a satisfactory description of the local short-range structure of phosphate-based glasses and are therefore less suitable to model this class of multicomponent amorphous system

Analysis of stranded sea turtles in the Gargano coast: has the Gargano promontory an importance for the ecology of the turtle Caretta caretta (Linnaeus, 1758) in the Adriatic Sea?

During the period 2001-2004, 89 stranded individuals of Caretta caretta (Linnaeus, 1758) have been recorded along the Gargano coast, 58 of which were alive, and 31 dead; in particular, 57% of these former animals have been rescued along two thin strips of land at the Lesina and Varano Lakes. The greatest number of strandings (n=48), has been recorded during the 2002, in particular in January (n=31), a fact which seems to correspond to an abrupt drop of water temperature. The great number of stranded turtles reported in this area depends on its geographical position: the northern shore of Gargano entraps objects carried by the sea currents from the northern and the middle Adriatic Sea to the southern one