Lifetime maximization in wireless directional sensor network

This paper addresses two versions of a lifetime maximization problem for target coverage with wireless directional sensor networks. The sensors used in these networks have a maximum sensing range and a limited sensing angle. In the first problem version, predefined sensing directions are assumed to be given, whereas sensing directions can be freely devised in the second problem version. In that case, a polynomial-time algorithm is provided for building sensing directions that allow to maximize the network lifetime. A column generation algorithm is proposed for both problem versions, the subproblem being addressed with a hybrid approach based on a genetic algorithm, and an integer linear programming formulation. Numerical results show that addressing the second problem version allows for significant improvements in terms of network lifetime while the computational effort is comparable for both problem versions.     

Spectroscopic alterations on enamel and dentin after nanosecond Nd:YAG laser irradiation

Laser irradiation on hard tissue has produced a resistant surface that is likely to prevent caries. In this study, human enamel and dentine were exposed to nanosecond pulsed Nd:YAG laser with energy densities of 20-40 J/cm(2) and pulse width of 6 ns inducing chemical changes in these tissues. Infrared analysis of human dental enamel and dentine was performed using the KBr method (2mg sample/300 mg KBr). A correlation between non-lased and lased spectra was performed that gives an indication of the changes in organic and inorganic compounds after laser-tissue interaction. Spectra of teeth simultaneously show the inorganic and organic parts of the tissue. The principal bands: amide bands A, I, II, and III from the collagen-matrix, phosphate from the mineral content, and carbonate bands were identified. The normalized area of peak versus peak position was determined. Changes of the bands attributed to the collagen matrix were verified after Nd:YAG irradiation. The present results suggest a chemical modification of organic and mineral compounds by laser. The spectral results indicated an alteration in the absorption bands relative to, essentially, organic compounds.     

Divergent and solvent dependent reactions of 4-ethoxycarbonyl-3-methyl-1-tert-butoxycarbonyl-1,2-diaza-1,3-diene with enamines

Starting from 1-tert-butyloxycarbonyl-3-methyl-4-ethoxycarbonyl-1,2-diaza-1,3-diene and β,β,β and α,β-substituted enamines a careful choice of solvents and temperatures allows the divergent synthesis of 5,6-dihydro-4H-pyridazines, 2-(1-N-boc-hydrazono-ethyl)-4-pyrrolidin-1-yl-but-3-enoic acid ethyl ester, and 1-amino-pyrroles. Moreover, some interesting conclusions about the mechanism(s) of the reaction have been drawn by careful analysis of products' structure and distribution. Thus, the reaction may proceed through a stereospecific [4+2] cycloaddition mechanism giving rise to 5,6-dihydro-4H-pyridazines or by simple addition or domino addition/cyclization pathways affording, respectively, 2-(1-N-boc-hydrazono-ethyl)-4-pyrrolidin-1-yl-but-3-enoic acid ethyl ester and 1-amino-pyrroles (formally the [3+2] cycloaddition product).     

Protein structure prediction and biomolecular recognition: from protein sequence to peptidomimetic design with the human beta3 integrin

Computational tools can bridge the gap between sequence and protein 3D structure based on the notion that information is to be retrieved from the databases and that knowledge-based methods can help in approaching a solution of the protein-folding problem. To this aim our group has implemented neural network-based predictors capable of performing with some success in different tasks, including predictions of the secondary structure of globular and membrane proteins, the topology of membrane proteins and porins and stable alpha-helical segments suited for protein design. Moreover we have developed methods for predicting contact maps in proteins and the probability of finding a cysteine in a disulfide bridge, tools which can contribute to the goal of predicting the 3D structure starting from the sequence (the so called ab initio prediction). All our predictors take advantage of evolution information derived from the structural alignments of homologous (evolutionary related) proteins and taken from the sequence and structure databases. When it is necessary to build models for proteins of unknown spatial structure, which have very little homology with other proteins of known structure, non-standard techniques need to be developed and the tools for protein structure predictions may help in protein modeling. The results of a recent simulation performed in our lab highlights the role of high performing computing technology and of tools of computational biology in protein modeling and peptidomimetic design.     

Dose response of A-type carbonated apatites prepared under different conditions

Irradiated A-type carbonated apatites with carbonate content ranging from 1.45% to 4.84% are studied by using electron paramagnetic resonance (EPR). The EPR spectra are mainly constituted of lines associated to axial CO₂⁻ species (g=2.0028 and g=1.9973) and orthorhombic CO₃⁻ species (g₁=2.0170, g₂=2.0090 and g₃=2.0041). The production of CO₂⁻ species on gamma irradiation depends on the carbonate concentration and the hydroxyapatite stoichiometry. The lowest dose detection limit was achieved with stoichiometric samples and carbonate concentration of 3.7%.     

Effect of beta-cyclodextrin on the hydrolysis of trifluoroacetate esters

The hydrolysis of p-F, p-Cl, and m-Cl phenyl trifluoracetates was studied in the presence of beta-cyclodextrin (beta-CD). The reactions are inhibited by beta-CD at pH 6 while they are catalyzed in alkaline solution. MM3 calculations reproduce some of the experimental results. The substrates form inclusion complexes with beta-CD which are of similar stability as those of the corresponding acetates; however, the association of the transition state is less favorable in these reactions than in those of the acetates, and consequently less stronger catalysis is observed.     

Substituent effects on 13C chemical shifts of alkyl-substituted 4-oxo-1,3-dioxolanes and 5-oxo-1,3-oxathiolanes

The 13C NMR chemical shifts for 4-oxo-1,3-dioxolane (1) and its all methyl-substituted derivatives (2-10) as well as for 5-oxo-1,3-oxathiolane (11) and its nine alkyl-substituted derivatives (12-20) are reported. The magnitude and variety of the substituent effects are in accordance with the envelope conformations in which the oxygen or sulfur atom locates at the tip of the envelope as postulated on the basis of earlier data.     

Solid-State Dynamics and High-Pressure Studies of a Supramolecular Spiral Gear

The structures and solid-state dynamics of the supramolecular salts of the general formula [(12-crown-4)₂ ⋅ DABCOH₂](X)₂ (where DABCO=1,4-diazabicyclo[2.2.2]octane, X=BF₄, ClO₄) have been investigated as a function of temperature (from 100 to 360 K) and pressure (up to 3.4 GPa), through the combination of variable-temperature and variable-pressure XRD techniques and variable-temperature solid-state NMR spectroscopy. The two salts are isomorphous and crystallize in the enantiomeric space groups P3₂2₁ and P3₁2₁. All building blocks composing the supramolecular complex display dynamic processes at ambient temperature and pressure. It has been demonstrated that the motion of the crown ethers is maintained on lowering the temperature (down to 100 K) or on increasing the pressure (up to 1.5 GPa) thanks to the correlation between neighboring molecules, which mesh and rotate in a concerted manner similar to spiral gears. Above 1.55 GPa, a collapse-type transition to a lower-symmetry ordered structure, not attainable at a temperature of 100 K, takes place, proving, thus, that the pressure acts as the means to couple and decouple the gears. The relationship between temperature and pressure effects on molecular motion in the solid state has also been discussed.     

A boundary condition for arbitrary shaped inlets in lattice–Boltzmann simulations

We introduce a mass‐flux‐based inlet boundary condition for the lattice‐Boltzmann method. The proposed boundary condition requires minimal amount of boundary data, it produces a steady‐state velocity field which is accurate close to the inlet even for arbitrary inlet geometries, and yet it is simple to implement. We demonstrate its capability for both simple and complex inlet geometries by numerical experiments. For simple inlet geometries, we show that the boundary condition provides very accurate inlet velocities when Re?1. Even with moderate Reynolds number, the inlet velocities are accurate for practical purposes. Furthermore, the potential of our boundary condition to produce inlet velocities which convincingly adapt to complex inlet geometries is highlighted with two specific examples. Copyright © 2009 John Wiley & Sons, Ltd.     

Environmental exposure to metals of newborns, infants and young children

Anthropogenic emissions, such as those from combustion of fossil fuel, waste incineration and industrial use, contribute to higher levels of metal pollutants, including Cd, Pb and Sb, in the urban environment. These widespread and persistent environmental pollutants have the potential for developmental and reproductive toxicity. Health risks are particularly associated with exposure in utero and the early years of life, since the developing organism is at greater risk from permanent damage, and both absorption and retention can be considerably greater in infants than adults. In order to assess risk to humans, the information on environmental levels of pollutants (environmental monitoring) should be integrated with information on biomarkers of exposure, effect or susceptibility in biological fluids or tissues (biological monitoring). The analysis of tissue from the target organ obtained at autopsy provides a direct record of the accumulation of toxins and allows temporal and geographical trends to be studied. Few literature reports on tissue content of potentially toxic elements include data on newborns and young children since collections of autopsy samples in this age range are rare. Existing data are sometime questionable, because of inadequate sensitivity of the analytical techniques, insufficient control of contamination and lack of validation. Our recent work aimed to establish reliable reference values for the content of Cd, Pb and Sb in the liver of pediatric subjects.