Analytical functions for the ground state potential surfaces of C3 (X 1 Σ g+) and HCN (X 1 Σ +)

Analytic functions have been obtained to represent the potential energy surfaces of C3 and HCN in their ground electronic states. These functions closely reproduce the available data on the energy, geometry, and force constants in all stable conformations, as well as data on the various dissociation products, and ab initio calculations of the energy at other conformations. The form of the resulting surfaces are portrayed in various ways and discussed briefly.

Modelling the lava dome extruded at Soufrière Hills Volcano, Montserrat, August 2005–May 2006. Part I: Dome shape and internal structure

Lava domes comprise core, carapace, and clastic talus components. They can grow endogenously by inflation of a core and/or exogenously with the extrusion of shear bounded lobes and whaleback lobes at the surface. Internal structure is paramount in determining the extent to which lava dome growth evolves stably, or conversely the propensity for collapse. The more core lava that exists within a dome, in both relative and absolute terms, the more explosive energy is available, both for large pyroclastic flows following collapse and in particular for lateral blast events following very rapid removal of lateral support to the dome. Knowledge of the location of the core lava within the dome is also relevant for hazard assessment purposes. A spreading toe, or lobe of core lava, over a talus substrate may be both relatively unstable and likely to accelerate to more violent activity during the early phases of a retrogressive collapse. Soufrière Hills Volcano, Montserrat has been erupting since 1995 and has produced numerous lava domes that have undergone repeated collapse events. We consider one continuous dome growth period, from August 2005 to May 2006 that resulted in a dome collapse event on 20th May 2006. The collapse event lasted 3 h, removing the whole dome plus dome remnants from a previous growth period in an unusually violent and rapid collapse event. We use an axisymmetrical computational Finite Element Method model for the growth and evolution of a lava dome. Our model comprises evolving core, carapace and talus components based on axisymmetrical endogenous dome growth, which permits us to model the interface between talus and core. Despite explicitly only modelling axisymmetrical endogenous dome growth our core–talus model simulates many of the observed growth characteristics of the 2005–2006 SHV lava dome well. Further, it is possible for our simulations to replicate large-scale exogenous characteristics when a considerable volume of talus has accumulated around the lower flanks of the dome. Model results suggest that dome core can override talus within a growing dome, potentially generating a region of significant weakness and a potential locus for collapse initiation.

A well-characterised peak identification list of MALDI MS profile peaks for human blood serum

MALDI MS profiling, using easily available body fluids such as blood serum, has attracted considerable interest for its potential in clinical applications. Despite the numerous reports on MALDI MS profiling of human serum, there is only scarce information on the identity of the species making up these profiles, particularly in the mass range of larger peptides. Here, we provide a list of more than 90 entries of MALDI MS profile peak identities up to 10 kDa obtained from human blood serum. Various modifications such as phosphorylation were detected among the peptide identifications. The overlap with the few other MALDI MS peak lists published so far was found to be limited and hence our list significantly extends the number of identified peaks commonly found in MALDI MS profiling of human blood serum.

Potential contribution of natural enemies to patterns of local adaptation in plants

Genetic differentiation among plant populations and adaptation to local environmental conditions are well documented. However, few studies have examined the potential contribution of plant antagonists, such as insect herbivores and pathogens, to the pattern of local adaptation. Here, a reciprocal transplant experiment was set up at three sites across Europe using two common plant species, Holcus lanatus and Plantago lanceolata. The amount of damage by the main above-ground plant antagonists was measured: a rust fungus infecting Holcus and a specialist beetle feeding on Plantago, both in low-density monoculture plots and in competition with interspecific neighbours. Strong genetic differentiation among provenances in the amount of damage by antagonists in both species was found. Local provenances of Holcus had significantly higher amounts of rust infection than foreign provenances, whereas local provenances of Plantago were significantly less damaged by the specialist beetle than the foreign provenances. The presence of surrounding vegetation affected the amount of damage but had little influence on the ranking of plant provenances. The opposite pattern of population differentiation in resistance to local antagonists in the two species suggests that it will be difficult to predict the consequences of plant translocations for interactions with organisms of higher trophic levels.

Current intakes of EPA and DHA in European populations and the potential of animal-derived foods to increase them

The beneficial effects of long-chain (C chain >= 20) n-3 PUFA are well documented and, overall, increased intake reduces risk of CVD. Recent evidence also points to a role in reducing, age-related decline in cognitive function. The two key fatty acids are EPA (20:5) and DHA (22:6), with current UK recommendation for adults being 450 mg EPA + DHA/d. Whilst some EPA and DHA can be synthesised in vivo from alpha-linolenic acid, recent data indicate this source to be very limited, Suggesting that EPA and DHA should be classified as dietary essentials. In many parts of Europe the daily intake of EPA + DHA by adults and especially young adults (18-24 years) is < 100 mg/d, since many never eat oily fish. Poultry meat contributes small but worthwhile amounts of EPA+DHA. Studies to enrich the EPA+DHA content of animal-derived foods mainly use fish oil in the diet of the animal. Recent work has shown that such enrichment has the potential to provide to the UK adult diet a daily intake of EPA+DHA of about 230 mg, with poultry meat providing the largest amount (74 mg). There are. however. concerns that the Continued and possibly increased use of fish oils in animals diets is not Sustainable and alternative approaches are being examined, including the genetic modification of certain plants to allow them to synthesise EPA and DHA from shorter-chain precursors.

Current intakes of EPA and DHA in European populations and the potential of animal-derived foods to increase them

The beneficial effects of long-chain (C chain >= 20) n-3 PUFA are well documented and, overall, increased intake reduces risk of CVD. Recent evidence also points to a role in reducing, age-related decline in cognitive function. The two key fatty acids are EPA (20:5) and DHA (22:6), with current UK recommendation for adults being 450 mg EPA + DHA/d. Whilst some EPA and DHA can be synthesised in vivo from alpha-linolenic acid, recent data indicate this source to be very limited, Suggesting that EPA and DHA should be classified as dietary essentials. In many parts of Europe the daily intake of EPA + DHA by adults and especially young adults (18-24 years) is < 100 mg/d, since many never eat oily fish. Poultry meat contributes small but worthwhile amounts of EPA+DHA. Studies to enrich the EPA+DHA content of animal-derived foods mainly use fish oil in the diet of the animal. Recent work has shown that such enrichment has the potential to provide to the UK adult diet a daily intake of EPA+DHA of about 230 mg, with poultry meat providing the largest amount (74 mg). There are. however. concerns that the Continued and possibly increased use of fish oils in animals diets is not Sustainable and alternative approaches are being examined, including the genetic modification of certain plants to allow them to synthesise EPA and DHA from shorter-chain precursors.

The origin, molecular regulation and therapeutic potential of myogenic stem cell populations

Satellite cells, originating in the embryonic dermamyotome, reside beneath the myofibre of mature adult skeletal muscle and constitute the tissue-specific stem cell population. Recent advances following the identification of markers for these cells (including Pax7, Myf5, c-Met and CD34) (CD, cluster of differentiation; c-Met, mesenchymal epithelial transition factor) have led to a greater understanding of the role played by satellite cells in the regeneration of new skeletal muscle during growth and following injury. In response to muscle damage, satellite cells harbour the ability both to form myogenic precursors and to self-renew to repopulate the stem cell niche following myofibre damage. More recently, other stem cell populations including bone marrow stem cells, skeletal muscle side population cells and mesoangioblasts have also been shown to have myogenic potential in culture, and to be able to form skeletal muscle myofibres in vivo and engraft into the satellite cell niche. These cell types, along with satellite cells, have shown potential when used as a therapy for skeletal muscle wasting disorders where the intrinsic stem cell population is genetically unable to repair non-functioning muscle tissue. Accurate understanding of the mechanisms controlling satellite cell lineage progression and self-renewal as well as the recruitment of other stem cell types towards the myogenic lineage is crucial if we are to exploit the power of these cells in combating myopathic conditions. Here we highlight the origin, molecular regulation and therapeutic potential of all the major cell types capable of undergoing myogenic differentiation and discuss their potential therapeutic application.

The neurokinin 1 receptor: a potential new target for anti-platelet therapy?

The important role of platelets in the development of arterial thrombosis and cardiovascular disease is well established. Current treatments for arterial thrombosis include anti-platelet agents such as aspirin, thienopyridines and glycoprotein IIb-IIIa inhibitors. Despite these drugs being effective there remains a substantial unmet clinical demand for more effective therapeutic approaches, which may reflect the existence of alternative underlying regulatory mechanisms to those already targeted. Recent publications have demonstrated a key role for tachykinins in the positive feedback regulation of platelet aggregation and thrombus formation. The pro-thrombotic effects of tachykinins on platelets are mediated through the neurokinin 1 receptor, which may therefore offer a novel therapeutic drug target in the prevention and the treatment of arterial thrombosis.

Are class II phosphoinositide 3-kinases potential targets for anticancer therapies?

Of the three classes of true phosphoinositide (PI) 3-kinases, the class II subdivision, which consists of three isoforms, PI3K-C2alpha, PI3K-C2beta and PI3K-C2gamma, is the least well understood. There are a number of reasons for this. This class of PI 3-kinase was identified exclusively by PCR and homology cloning approaches and not on the basis of cellular function. Like class I PI 3-kinases, class II PI 3-kinases are activated by diverse receptor types. To complicate the elucidation of class II PI 3-kinase function further, their in vitro substrate specificity is intermediate between the receptor activated class I PI 3-kinases and the housekeeping class III PI 3-kinase. The class II PI 3-kinases are inhibited by the two commonly used PI 3-kinase family selective inhibitors, wortmannin and LY294002, and there are no widely available, specific inhibitors for the individual classes or isoforms. Here the current state of understanding of class II PI 3-kinase function is reviewed, followed by an appraisal as to whether there is enough evidence to suggest that pharmaceutical companies, who are currently targeting the class I PI 3-kinases in an attempt to generate anticancer agents, should also consider targeting the class II PI 3-kinases.

Copper complexes of new benzodioxotetraaza macrocycles with potential applications in nuclear medicine

Two novel benzodioxotetraaza macrocycles [2,9-dioxo-1,4,7,10-tetraazabicyclo[10.4.0]1,11-hexadeca-1(11),13,15-triene (H(2)L1) and 2,10-dioxo-1,4,8,11-tetraazabicyclo[11.4.0]1,12-heptadeca-1(12),14,16-triene (H(2)L2)] were synthesized by a [1 + 1] crablike cyclization. The protonation constants of both ligands were determined by H-1 NMR titration and by potentiometry at 25.0 degrees C in 0.10 M ionic strength in KNO3. The latter method was also used to ascertain the stability constants of their copper(II) complexes. These studies showed that the CuL1 complex has a much lower thermodynamic stability than the CuL2, and the H(2)L2 displays an excellent affinity for copper(II), due to the good fit of copper(II) into its cavity. The copper complexes of the novel ligands were characterized by electronic spectroscopy in solution and by crystal X-ray diffraction. These studies indicated that the copper center in the CuL1 complex adopts a square-pyramidal geometry with the four nitrogen atoms of the macrocycle forming the equatorial plane and a water molecule at axial position, and the copper in the CuL2 complex is square-planar. Several labeling conditions were tested, and only H(2)L2 could be labeled with Cu-67 efficiently (> 98%) in mild conditions (39 degrees C, 15 min) to provide a slightly hydrophilic radioligand (log D = -0.19 +/- 0.03 at pH 7.4). The in vitro stability was studied in the presence of different buffers or with an excess of diethylenetriamine-pentaethanoic acid. Very high stability was shown under these conditions for over 5 days. The incubation of the radiocopper complex in human serum showed 6% protein binding.

Square planar mononuclear Pd(II) complexes of substituted 2-(pyrazole-1-yl)phenylamines with a helical twist

X-ray crystal structure shows that 3,5-dimethyl-1-(2-nitrophenyl)-1H-pyrazole (DNP) belongs to the rare class of helically twisted synthetic organic molecules. Hydrogenation of DNP gives 2-(3,5-dimethylpyrazole-1-yl)phenylamine (L) which on methylation yields [2-(3,5-dimethylpyrazole-1-yl)phenyl]dimethylamine (L'). Two Pd(II) complexes, PdLCl2 (1) and PdL'Cl-2 (2), are synthesized and characterized by NMR. X-ray crystallography reveals that 1 and 2 are unprecedented square planar complexes which possess well discernible helical twists. (C) 2007 Elsevier B.V. All rights reserved.

Recent work on entropically-driven ring-opening polymerizations: some potential applications

The entropically-driven ring-opening polymerization of macrocyclic monomers (> ca. 14 ring atoms per repeat unit) and/or macrocyclic oligomers is a relatively new method of polymer synthesis that exploits the well-known phenomenon of ring-chain equilibria. It attracts interest because of its novel features. For example, these ring-opening polymerizations emit no volatiles and little or no heat. This review considers the principles of entropically-driven ring-opening polymerizations, gives selected examples and discusses potential applications. The latter include micromolding, high throughput syntheses and the synthesis of supramolecular polymers. Copyright (c) 2005 John Wiley T Sons, Ltd.

Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface

Quantum calculations of the ground vibrational state tunneling splitting of H-atom and D-atom transfer in malonaldehyde are performed on a full-dimensional ab initio potential energy surface (PES). The PES is a fit to 11 147 near basis-set-limit frozen-core CCSD(T) electronic energies. This surface properly describes the invariance of the potential with respect to all permutations of identical atoms. The saddle-point barrier for the H-atom transfer on the PES is 4.1 kcal/mol, in excellent agreement with the reported ab initio value. Model one-dimensional and "exact" full-dimensional calculations of the splitting for H- and D-atom transfer are done using this PES. The tunneling splittings in full dimensionality are calculated using the unbiased "fixed-node" diffusion Monte Carlo (DMC) method in Cartesian and saddle-point normal coordinates. The ground-state tunneling splitting is found to be 21.6 cm(-1) in Cartesian coordinates and 22.6 cm(-1) in normal coordinates, with an uncertainty of 2-3 cm(-1). This splitting is also calculated based on a model which makes use of the exact single-well zero-point energy (ZPE) obtained with the MULTIMODE code and DMC ZPE and this calculation gives a tunneling splitting of 21-22 cm(-1). The corresponding computed splittings for the D-atom transfer are 3.0, 3.1, and 2-3 cm(-1). These calculated tunneling splittings agree with each other to within less than the standard uncertainties obtained with the DMC method used, which are between 2 and 3 cm(-1), and agree well with the experimental values of 21.6 and 2.9 cm(-1) for the H and D transfer, respectively. (C) 2008 American Institute of Physics.

Potential of making - Over to sustainable buildings in the Kingdom of Bahrain

Two unique large buildings in the Kingdom of Bahrain were selected for make-over to sustainable buildings. These are the Almoayyed Tower (the first sky scraper) and the Bahrain International Circuit, BIC (The best world Formula 1 Circuit). The amount of electricity extracted from using renewable energy resource (solar and wind), integrated to the buildings-has been studied thoroughly. For the first building, the total solar electricity from the PV installed at the roof and the 4 vertical facades was found 3 017 500 kWh annually (3 million kWh), i.e. daily energy of 8219 kWh (enough to Supply electricity for 171 houses, each is rated as 2 kW house-in Europe the standard is 1.2 kW). This means that the annual solar electricity produced will be nearly 3 million kWh. This correspond to annual CO, reduction of 3000 t (assuming each kWh of energy from natural gas lead to emission of 1 kg of CO2). For the second building (BIC) the solar electricity from PV panels installed at the roof top, fixed at tilt angle of 26 degrees facing south, will provide annual solar electricity of is 2.8 x 10(6) kWh. The solar electricity from PV panels installed on the windows (12,000 m(2)) will be 45.3 x 10(6) kWh. This means that the total annual electrical power from PV panels (windows and roofs) will be nearly 12 MW (32 kW per day). The CO2 reduction will be 48,000 t. Under the carbon trading or CDM scheme the revenue (or the reward) would be (sic)480,000 million annually (the reward is (sic)10 per tonnes of CO2). The BIC circuit can have diversified electricity supply, i.e. from solar radiation (PV), from solar heat (CSP) and from wind (wind turbines), assuring its sustainability as well as reducing the CO2 emission.

Potential roles and clinical utility of prebiotics in newborns, infants, and children: proceedings from a global prebiotic summit meeting, New York City, June 27-28, 2008

Initial bacterial colonization, including colonization with health-positive bacteria, such as bifidobacteria and lactobacilli, is necessary for the normal development of intestinal innate and adaptive immune defenses. The predominance of beneficial bacteria in the gut microflora of breast-fed infants is thought to be, at least in part, supported by the metabolism of the complex mixture of oligosaccharides present in human breast milk, and a more adult-type intestinal microbiota is found in formula-fed infants. Inadequate gut colonization, dysbiosis, may lead to an increased risk of infectious, allergic, and autoimmune disorders later in life. The addition of appropriate amounts of selected prebiotics to infant formulas can enhance the growth of bifidobacteria or lactobacilli in the colonic microbiota and, thereby, might produce beneficial effects. Among the substrates considered as prebiotics are the oligosaccharides inulin, fructo-oligosaccharides, galacto-oligosaccharides, and lactulose. There are some reports that such prebiotics have beneficial effects on various markers of health. For example, primary prevention trials in infants have provided promising data on prevention of infections and atopic dermatitis. Additional well-designed prospective clinical trials and mechanistic studies are needed to advance knowledge further in this promising field. (J Pediatr 2009;155:S61-70).