Inferring topological features of proteins from amino acid residue networks

Topological properties of native folds are obtained from statistical analysis of 160 low homology proteins covering the four structural classes. This is done analyzing one, two and three-vertex joint distribution of quantities related to the corresponding network of amino acid residues. Emphasis on the amino acid residue hydrophobicity leads to the definition of their center of mass as vertices in this contact network model with interactions represented by edges. The network analysis helps us to interpret experimental results such as hydrophobic scales and fraction of buried accessible surface area in terms of the network connectivity. Moreover, those networks show assortative mixing by degree. To explore the vertex-type dependent correlations, we build a network of hydrophobic and polar vertices. This procedure presents the wiring diagram of the topological structure of globular proteins leading to the following attachment probabilities between hydrophobic–hydrophobic 0.424(5), hydrophobic-polar 0.419(2) and polar–polar 0.157(3) residues.     

Coherent thermal emission by microstructured waveguides

Following Greffet et al. [Coherent emission of light by thermal sources. Nature 2002;416:61-4], we study in this article, the possibility to engineer thermal coherent sources with waveguides. The idea is to rule a grating on a waveguide made of a slice of germanium deposited on a participating media such as glass. The guided waves, thermally excited are coupled to the far field by the grating and increase the system emissivity in certain directions and wavelengths. We numerically compute the diffraction of a plane wave by the grating by a rigorous coupled waves algorithm (RCWA). The reflected, transmitted and absorbed energy calculated allows to obtain the system emissivity by means of the Kirchhoff law.     

Sensitivity indices for multivariate outputs

We define and study a generalization of Sobol sensitivity indices for the case of a vector output.     

Effect of chemical modifications on the electronic structure of poly(3‐hexylthiophene)

The widespread use of poly(3‐hexylthiophene) (P3HT) in the active layers of organic solar cells indicates that it possesses chemical stability and solubility suitable for such an application. However, it would be desirable to have a material that can maintain these properties but with a smaller bandgap, which would lead to more efficient energy harvesting of the solar spectrum. Fifteen P3HT derivatives were studied using the Density Functional Theory. The conclusion is that it is possible to obtain compounds with significantly smaller bandgaps and with solubility and stability similar to that of P3HT, mostly through the binding of oxygen atoms or conjugated organic groups to the thiophenic ring. © 2013 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys., 2013     

Copper-catalyzed asymmetric conjugate addition with Grignard reagents and SimplePhos ligands

Herein we report the copper-catalyzed asymmetric conjugate addition of Grignard reagents to cyclic and acyclic enones, with SimplePhos as chiral ligands. A variety of Grignard reagents can be added to a range of cyclic and acyclic enones, with moderate to good enantioselectivities (ee’s up to 86%).     

In Vitro Biomineralization and Bulk Characterization of Chitosan/Hydroxyapatite Composite Microparticles Prepared by Emulsification Cross-Linking Method: Orthopedic Use

Chitosan/hydroxyapatite composite microparticles were prepared by a solid-in-water-in-oil emulsification cross-linking method. The characteristics and activity in presence of simulated body fluid for 14 and 21?days were investigated. The size distribution, surface morphology, and microstructure of these biomaterials were evaluated. The scanning electron microscopy revealed an aggregate of microparticles with a particle size, ranged from 4 to 10???m. The deposited calcium phosphate was studied using X-ray diffraction analysis, Fourier transform infrared spectroscopy, and inductively coupled plasma/atomic emission?spectroscopy analysis of phosphorus. These results show that the mineral, formed on microparticles, was a mixture of carbonated hydroxyapatite and calcite. Scanning electron microscopy revealed that calcium phosphate crystals growth was in form of rods organized as concentric triangular packets interconnected to each other by junctions. Interaction between chitosan and growing carbonated hydroxyapatite and calcite crystals are responsible for a composite growth into triangular and spherical shapes. The results demonstrated that these microparticles were potential materials for bone repair.     

Inversion of the Bessel potential operator in weighted variable Lebesgue spaces

We study the inversion problem of the Bessel potential operator within the frameworks of the weighted Lebesgue spaces with variable exponent. The inverse operator is constructed by using approximative inverse operators. This generalizes some classical results to the variable exponent setting.     

Finite size effects on structure and magnetism in mass-selected CoPt nanoparticles

In this paper, the one-way absorption property in one-dimensional dielectric/metal photonic crystal structure with a dielectric defect layer is studied. The effects of incident angle and state of polarization on one-way absorption behaviour of the anti-resonant (AR) mode are investigated. The normally incident wave from left to right propagation is totally allowed to penetrate to the structure but right to left propagation totally reflected at the same wavelength. It is found that, with increasing of the incident angle, the AR mode shifts to the lower wavelengths and its intensity decreases. Simultaneously, another AR mode with reversed one-way property appears at higher wavelength. The one-way behaviour on absorption is observed at the both states of polarizations but is localized on different wavelengths. Those effects, are suggesting that the proposed structure can be used as a direction sense polarization splitter or reflector/antireflector device.